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| [Andermatt2016] |
Andermatt, S; Cha, J; Schiffmann, F; VandeVondele, J. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 12 (7), 3214-3227 (2016). Combining Linear-Scaling DFT with Subsystem DFT in Born Oppenheimer and Ehrenfest Molecular Dynamics Simulations: From Molecules to a Virus in Solution. |
| [Rybkin2016] |
Rybkin, VV; VandeVondele, J. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 12 (5), 2214-2223 (2016). Spin-Unrestricted Second-Order Moller-Plesset (MP2) Forces for the Condensed Phase: From Molecular Radicals to F-Centers in Solids. |
| [Kapil2016] |
Kapil, V; VandeVondele, J; Ceriotti, M. JOURNAL OF CHEMICAL PHYSICS, 144 (5), 054111 (2016). Accurate molecular dynamics and nuclear quantum effects at low cost by multiple steps in real and imaginary time: Using density functional theory to accelerate wavefunction methods. |
| [BaniHashemian2016] |
Bani-Hashemian, MH; Bruck, S; Luisier, M; VandeVondele, J. JOURNAL OF CHEMICAL PHYSICS, 144 (4), 044113 (2016). A generalized Poisson solver for first-principles device simulations. |
| [Zhu2016] |
Zhu, L; Amsler, M; Fuhrer, T; Schaefer, B; Faraji, S; Rostami, S; Ghasemi, SA; Sadeghi, A; Grauzinyte, M; Wolverton, C; Goedecker, S. JOURNAL OF CHEMICAL PHYSICS, 144 (3), 034203 (2016). A fingerprint based metric for measuring similarities of crystalline structures. |
| [Schuett2016] |
Schuett, Ole; Messmer, Peter; Hutter, Juerg; VandeVondele, Joost. Electronic Structure Calculations on Graphics Processing Units, John Wiley & Sons, Ltd, 173-190 (2016). GPU-Accelerated Sparse Matrix-Matrix Multiplication for Linear Scaling Density Functional Theory. |
| [DelBen2015b] |
Del Ben, M; Hutter, J; VandeVondele, J. JOURNAL OF CHEMICAL PHYSICS, 143 (10), 102803 (2015). Forces and stress in second order Moller-Plesset perturbation theory for condensed phase systems within the resolution-of-identity Gaussian and plane waves approach. |
| [Schiffmann2015] |
Schiffmann, F; VandeVondele, J. JOURNAL OF CHEMICAL PHYSICS, 142 (24), 244117 (2015). Efficient preconditioning of the electronic structure problem in large scale ab initio molecular dynamics simulations. |
| [Golze2015] |
Golze, D; Hutter, J; Iannuzzi, M. Physical Chemistry Chemical Physics, 17 (22), 14307-14316 (2015). Wetting of water on hexagonal boron nitride@Rh(111): a QM/MM model based on atomic charges derived for nano-structured substrates. |
| [DelBen2015] |
Del Ben, M; Schuett, O; Wentz, T; Messmer, P; Hutter, J; VandeVondele, J. COMPUTER PHYSICS COMMUNICATIONS, 187, 120-129 (2015). Enabling simulation at the fifth rung of DFT: Large scale RPA calculations with excellent time to solution. |
| [Luber2014] |
Luber, S; Iannuzzi, M; Hutter, J. JOURNAL OF CHEMICAL PHYSICS, 141 (9), 094503 (2014). Raman spectra from ab initio molecular dynamics and its application to liquid S-methyloxirane. |
| [Merlot2014] |
Merlot, P; Izsak, R; Borgo, A; Kjaergaard, T; Helgaker, T; Reine, S. JOURNAL OF CHEMICAL PHYSICS, 141 (9), 094104 (2014). Charge-constrained auxiliary-density-matrix methods for the Hartree-Fock exchange contribution. |
| [Borstnik2014] |
Borstnik, U; VandeVondele, J; Weber, V; Hutter, J. PARALLEL COMPUTING, 40 (5-6), 47-58 (2014). Sparse matrix multiplication: The distributed block-compressed sparse row library. |
| [Walewski2014] |
Walewski, L; Forbert, H; Marx, D. COMPUTER PHYSICS COMMUNICATIONS, 185 (3), 884-899 (2014). Reactive path integral quantum simulations of molecules solvated in superfluid helium. |
| [Rubensson2014] |
Rubensson, E.; Niklasson, A.. SIAM Journal on Scientific Computing, 36 (2), B147-B170 (2014). Interior Eigenvalues from Density Matrix Expansions in Quantum Mechanical Molecular Dynamics. |
| [Ceriotti2014] |
Ceriotti, M; More, J; Manolopoulos, DE. COMPUTER PHYSICS COMMUNICATIONS, 185 (3), 1019-1026 (2014). i-PI: A Python interface for ab initio path integral molecular dynamics simulations. |
| [Schonherr2014] |
Schonherr, M; Slater, B; Hutter, J; VandeVondele, J. JOURNAL OF PHYSICAL CHEMISTRY B, 118 (2), 590-596 (2014). Dielectric Properties of Water Ice, the Ice Ih/XI Phase Transition, and an Assessment of Density Functional Theory. |
| [Hutter2014] |
Hutter, J; Iannuzzi, M; Schiffmann, F; VandeVondele, J. WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, 4 (1), 15-25 (2014). CP2K: atomistic simulations of condensed matter systems. |
| [QUIP2014] |
QUIP. web site, (2014). libAtoms/QUIP libraries from http://www.libatoms.org, please cite web site and references for appropriate potential invoked. |
| [Bruck2014] |
Bruck, S; Calderara, M; Bani-Hashemian, MH; VandeVondele, J; Luisier, M. 2014 INTERNATIONAL WORKSHOP ON COMPUTATIONAL ELECTRONICS (IWCE), (2014). Towards ab-initio simulations of nanowire field-effect transistors. |
| [Golze2013] |
Golze, D; Iannuzzi, M; Nguyen, M-T; Passerone, D; Hutter, J. Journal of Chemical Theory and Computation, 9 (11), 5086-5097 (2013). Simulation of Adsorption Processes at Metallic Interfaces: An Image Charge Augmented QM/MM Approach. |
| [Bates2013] |
Bates, JE. JOURNAL OF CHEMICAL PHYSICS, 139 (17), 171103 (2013). Communication: Random phase approximation renormalized many-body. |
| [Khaliullin2013] |
Khaliullin, RZ; VandeVondele, J; Hutter, J. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 9 (10), 4421-4427 (2013). Efficient Linear-Scaling Density Functional Theory for Molecular Systems. |
| [Lin2013] |
Lin, Lin; Chen, Mohan; Yang, Chao; He, Lixin. JOURNAL OF PHYSICS-CONDENSED MATTER, 25 (29), 295501 (2013). Accelerating atomic orbital-based electronic structure calculation via pole expansion and selected inversion. |
| [DelBen2013] |
Del Ben, M; Hutter, J; VandeVondele, J. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 9 (6), 2654-2671 (2013). Electron Correlation in the Condensed Phase from a Resolution of Identity Approach Based on the Gaussian and Plane Waves Scheme. |
| [Tran2013] |
Tran, F; Hutter, J. JOURNAL OF CHEMICAL PHYSICS, 138 (20), 204103 (2013). Nonlocal van der Waals functionals: The case of rare-gas dimers and solids. |
| [Sabatini2013] |
Sabatini, R; Gorni, T; de Gironcoli, S. Phys. Rev. B, 87 (4), 041108(R) (2013). Nonlocal van der Waals density functional made simple and efficient. |
| [DelBen2012] |
Del Ben, M; Hutter, J; VandeVondele, J. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 8 (11), 4177-4188 (2012). Second-Order Moller-Plesset Perturbation Theory in the Condensed Phase: An Efficient and Massively Parallel Gaussian and Plane Waves Approach. |
| [Marques2012] |
Marques, MAL; Oliveira, MJT; Burnus, T. COMPUTER PHYSICS COMMUNICATIONS, 183 (10), 2272-2281 (2012). LIBXC: A library of exchange and correlation functionals for density functional theory. |
| [VandeVondele2012] |
VandeVondele, J; Borstnik, U; Hutter, J. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 8 (10), 3565-3573 (2012). Linear Scaling Self-Consistent Field Calculations with Millions of Atoms in the Condensed Phase. |
| [Devynck2012] |
Devynck, F; Iannuzzi, M; Krack, M. Phys. Rev. B, 85 (18), (2012). Frenkel pair recombinations in UO2: Importance of explicit description of polarizability in core-shell molecular dynamics simulations. |
| [Andreussi2012] |
Andreussi, O; Dabo, I; Marzari, N. J. Chem. Phys., 136 (6), 064102 (2012). Revised self-consistent continuum solvation in electronic-structure calculations. |
| [Ceriotti2012] |
Ceriotti, M; Manolopoulos, D. PHYSICAL REVIEW LETTERS, 109 (10), 100604 (2012). Efficient First-Principles Calculation of the Quantum Kinetic Energy and Momentum Distribution of Nuclei. |
| [Wellendorff2012] |
Wellendorff, J; Lundgaard, K; Mogelhoj, A; Petzold, V; Landis, D; Norskov, J; Bligaard, T; Jacobsen, K. PHYSICAL REVIEW B, 85 (23), 235149 (2012). Density functionals for surface science: Exchange-correlation model development with Bayesian error estimation. |
| [Bernstein2012] |
Bernstein, Noam; Varnai, Csilla; Solt, Ivan; Winfield, Steven A; Payne, Mike C; Simon, Istvan; Fuxreiter, Monika; Csanyi, Gabor. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 14 (2), 646-656 (2012). QM/MM simulation of liquid water with an adaptive quantum region. |
| [Jones2011] |
Jones, Andrew; Leimkuhler, Ben. JOURNAL OF CHEMICAL PHYSICS, 135 (8), 084125 (2011). Adaptive stochastic methods for sampling driven molecular systems. |
| [Grimme2011] |
Grimme, S; Ehrlich, S; Goerigk, L. JOURNAL OF COMPUTATIONAL CHEMISTRY, 32, 1456 (2011). Effect of the damping function in dispersion corrected density functional theory. |
| [Guidon2010] |
Guidon, M; Hutter, J; VandeVondele, J. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 6 (8), 2348-2364 (2010). Auxiliary Density Matrix Methods for Hartree-Fock Exchange Calculations. |
| [Grimme2010] |
Grimme, S; Antony, J; Ehrlich, S; Krieg, H. JOURNAL OF CHEMICAL PHYSICS, 132 (15), 154104 (2010). A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu. |
| [Ceriotti2010] |
Ceriotti, M; Parrinello, M; Markland, T; Manolopoulos, D. JOURNAL OF CHEMICAL PHYSICS, 133 (12), 124104 (2010). Efficient stochastic thermostatting of path integral molecular dynamics. |
| [Guidon2009] |
Guidon, M; Hutter, J; VandeVondele, J. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 5 (11), 3010-3021 (2009). Robust Periodic Hartree-Fock Exchange for Large-Scale Simulations Using Gaussian Basis Sets. |
| [Rayson2009] |
Rayson, M. J.; Briddon, P. R.. PHYSICAL REVIEW B, 80 (20), 205104 (2009). Highly efficient method for Kohn-Sham density functional calculations of 500-10 000 atom systems. |
| [Campana2009] |
Campana, C; Mussard, B; Woo, T K. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 5 (10), 2866 (2009). Electrostatic Potential Derived Atomic Charges for Periodic Systems Using a Modified Error Functional. |
| [Kikuchi2009] |
Kikuchi, Y; Imamura, Y; Nakai, H. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 109 (11), 2464-2473 (2009). One-Body Energy Decomposition Schemes Revisited: Assessment of Mulliken-, Grid-, and Conventional Energy Density Analyses. |
| [Lin2009] |
Lin, L; Lu, JF; Ying, LX; Car, R; E, WN. COMMUNICATIONS IN MATHEMATICAL SCIENCES, 7 (3), 755-777 (2009). FAST ALGORITHM FOR EXTRACTING THE DIAGONAL OF THE INVERSE MATRIX WITH APPLICATION TO THE ELECTRONIC STRUCTURE ANALYSIS OF METALLIC SYSTEMS. |
| [RomanPerez2009] |
Roman-Perez, G; Soler, JM. Phys. Rev. Lett., 103 (9), 096102 (2009). Efficient Implementation of a van der Waals Density Functional: Application to Double-Wall Carbon Nanotubes. |
| [Ceriotti2009b] |
Ceriotti, M; Bussi, G; Parrinello, M. PHYSICAL REVIEW LETTERS, 103 (3), 030603 (2009). Nuclear Quantum Effects in Solids Using a Colored-Noise Thermostat. |
| [Weber2009] |
Weber, V; Iannuzzi, M; Giani, S; Hutter, J; Declerck, R; Waroduier, M. THE JOURNAL OF CHEMICAL PHYSICS, 131 (1), 014106 (2009). Magnetic Linear Response Properties Calculations with the Gaussian and Augmanted-Plane-Wave Method. |
| [Stengel2009] |
Stengel, Massimiliano; Spaldin, Nicola A.; Vanderbilt, David. NATURE PHYSICS, 5 (4), 304-308 (2009). Ab initio molecular dynamics in a finite homogeneous electric field Electric displacement as the fundamental variable in electronic-structure calculations. |
| [Bernstein2009] |
Bernstein, N; Kermode, J R; Csanyi, G. REPORTS ON PROGRESS IN PHYSICS, 72 (2), 026501 (2009). Hybrid atomistic simulation methods for materials systems. |
| [Ceriotti2009] |
Ceriotti, M; Bussi, G; Parrinello, M. PHYSICAL REVIEW LETTERS, 102 (2), 020601 (2009). Langevin equation with colored noise for constant-temperature molecular dynamics simulations. |
| [Kantorovich2008] |
Kantorovich, L. PHYSICAL REVIEW B, 78 (9), 094304 (2008). Generalized Langevin equation for solids. I. Rigorous derivation and main properties. |
| [Kantorovich2008b] |
Kantorovich, L; Rompotis, N. PHYSICAL REVIEW B, 78 (9), 094305 (2008). Generalized Langevin equation for solids. II. Stochastic boundary conditions for nonequilibrium molecular dynamics simulations. |
| [Gilbert2008] |
Gilbert, ATB; Besley, NA; Gill, PMW. THE JOURNAL OF PHYSICAL CHEMISTRY A, 112, 13164-13171 (2008). Self-consistent field calculations of excited states using the maximum overlap method (MOM). |
| [Laino2008] |
Laino, T; Hutter, J. JOURNAL OF CHEMICAL PHYSICS, 129 (7), 074102 (2008). Notes on "Ewald summation of electrostatic multipole interactions up to quadrupolar level" [J. Chem. Phys. 119, 7471 (2003)]. |
| [Guidon2008] |
Guidon, M; Schiffmann, F; Hutter, J; VandeVondele, J. JOURNAL OF CHEMICAL PHYSICS, 128 (21), 214104 (2008). Ab initio molecular dynamics using hybrid density functionals. |
| [Chang2008] |
Chang, DT; Schenter, GK; Garrett, BC. JOURNAL OF CHEMICAL PHYSICS, 128 (16), 164111 (2008). Self-consistent polarization neglect of diatomic differential overlap: Applications to water clusters. |
| [Perdew2008] |
Perdew, JP; Ruzsinszky, A; Csonka, GI; Vydrov, OA; Scuseria, GE; Constantin, LA; Zhou, X; Burke, K. PHYSICAL REVIEW LETTERS, 100 (13),<PHONE_NUMBER>09 (2008). Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces. |
| [Proynov2008] |
Proynov, E; Gan, Z; Kong, J. CHEMICAL PHYSICS LETTERS, 455 (1-3), 103-109 (2008). Analytical representation of the Becke-Roussel exchange functional. |
| [Weber2008] |
Weber, V; VandeVondele, J; Hutter, J; Niklasson, AMN. JOURNAL OF CHEMICAL PHYSICS, 128 (8), 084113 (2008). Direct energy functional minimization under orthogonality constraints. |
| [Barducci2008] |
Barducci, A; Bussi, G; Parrinello, M. PHYSICAL REVIEW LETTERS, 100 (2), 020603 (2008). Well-Tempered Metadynamics: A Smoothly Converging and Tunable Free-Energy Method. |
| [Stewart2007] |
Stewart, JJP. JOURNAL OF MOLECULAR MODELING, 13 (12), 1173-1213 (2007). Optimization of parameters for semiempirical methods V: Modification of NDDO approximations and application to 70 elements. |
| [Khaliullin2008] |
Khaliullin, RZ; Bell, AT; Head-Gordon, M. Journal of Chemical Physics, 128 (18), 184112 (2008). Analysis of charge transfer effects in molecular complexes based on absolutely localized molecular orbitals. |
| [VandeVondele2007] |
VandeVondele, J; Hutter, J. JOURNAL OF CHEMICAL PHYSICS, 127 (11), 114105 (2007). Gaussian basis sets for accurate calculations on molecular systems in gas and condensed phases. |
| [Genovese2007] |
Genovese, L; Deutsch, T; Goedecker, S. JOURNAL OF CHEMICAL PHYSICS, 127 (5), 054704 (2007). Efficient and accurate three-dimensional Poisson solver for surface problems. |
| [Hu2007] |
Hu, H; Lu, ZY; Elstner, M; Hermans, J; Yang, WT. JOURNAL OF PHYSICAL CHEMISTRY A, 111 (26), 5685-5691 (2007). Simulating water with the self-consistent-charge density functional tight binding method: From molecular clusters to the liquid state. |
| [Kuhne2007] |
Kuhne, TD; Krack, M; Mohamed, FR; Parrinello, M. PHYSICAL REVIEW LETTERS, 98 (6), 066401 (2007). Efficient and accurate Car-Parrinello-like approach to Born-Oppenheimer molecular dynamics. |
| [Branduardi2007] |
Branduardi, D; Gervasio, FL; Parrinello, M. JOURNAL OF CHEMICAL PHYSICS, 126 (5), 054103 (2007). From A to B in free energy space. |
| [Bussi2007] |
Bussi, G; Donadio, D; Parrinello, M. JOURNAL OF CHEMICAL PHYSICS, 126 (1), 014101 (2007). Canonical sampling through velocity rescaling. |
| [Iannuzzi2007] |
Iannuzzi, M; Hutter, J. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 9 (13), 1599-1610 (2007). Inner-shell spectroscopy by the Gaussian and augmented plane wave method. |
| [Khaliullin2007] |
Khaliullin, RZ; Cobar, EA; Lochan, RC; Bell, AT; Head-Gordon, M. Journal of Physical Chemistry A, 111 (36), 8753-8765 (2007). Unravelling the origin of intermolecular interactions using absolutely localized molecular orbitals. |
| [Grimme2006] |
Grimme, S. JOURNAL OF COMPUTATIONAL CHEMISTRY, 27 (15), 1787-1799 (2006). Semiempirical GGA-type density functional constructed with a long-range dispersion correction. |
| [VandenEijnden2006] |
Vanden-Eijnden, E; Ciccotti, G. CHEMICAL PHYSICS LETTERS, 429 (1-3), 310-316 (2006). Second-order integrators for Langevin equations with holonomic constraints. |
| [Laino2006] |
Laino, T; Mohamed, F; Laio, A; Parrinello, M. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2 (5), 1370-1378 (2006). An efficient linear-scaling electrostatic coupling for treating periodic boundary conditions in QM/MM simulations. |
| [Genovese2006] |
Genovese, L; Deutsch, T; Neelov, A; Goedecker, S; Beylkin, G. JOURNAL OF CHEMICAL PHYSICS, 125 (7), 074105 (2006). Efficient solution of Poisson's equation with free boundary conditions. |
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Vydrov, OA; Heyd, J; Krukau, AV; Scuseria, GE. JOURNAL OF CHEMICAL PHYSICS, 125 (7), 074106 (2006). Importance of short-range versus long-range Hartree-Fock exchange for the performance of hybrid density functionals. |
| [Rocha2006] |
Rocha, GB; Freire, RO; Simas, AM; Stewart, JJP. JOURNAL OF COMPUTATIONAL CHEMISTRY, 27 (10), 1101-1111 (2006). RMI: A reparameterization of AM1 for H, C, N, O, P, S, F, Cl, Br, and I. |
| [Heyd2006] |
Heyd, J; Scuseria, GE; Ernzerhof, M. JOURNAL OF CHEMICAL PHYSICS, 124 (21), 219906 (2006). Hybrid functionals based on a screened Coulomb potential (vol 118, pg 8207, 2003). |
| [Iannuzzi2006] |
Iannuzzi, M; Kirchner, B; Hutter, J. CHEMICAL PHYSICS LETTERS, 421 (1-3), 16-20 (2006). Density functional embedding for molecular systems. |
| [VandeVondele2006] |
VandeVondele, J; Iannuzzi, M; Hutter, J. Computer Simulations in Condensed Matter Systems: From Materials to Chemical Biology, Vol 1, 703, 287-314 (2006). Large scale condensed matter calculations using the gaussian and augmented plane waves method. |
| [West2006] |
West, D; Estreicher, S. K.. PHYSICAL REVIEW LETTERS, 96 (11), 115504 (2006). First-Principles Calculations of Vibrational Lifetimes and Decay Channels: Hydrogen-Related Modes in Si. |
| [Laino2005] |
Laino, T; Mohamed, F; Laio, A; Parrinello, M. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 1 (6), 1176-1184 (2005). An efficient real space multigrid QM/MM electrostatic coupling. |
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Krack, M. THEORETICAL CHEMISTRY ACCOUNTS, 114 (1-3), 145-152 (2005). Pseudopotentials for H to Kr optimized for gradient-corrected exchange-correlation functionals. |
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Zhechkov, L; Heine, T; Patchkovskii, S; Seifert, G; Duarte, HA. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 1 (5), 841-847 (2005). An efficient a Posteriori treatment for dispersion interaction in density-functional-based tight binding. |
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d'Avezac, M; Calandra, M; Mauri, F. PHYSICAL REVIEW B, 71 (20), 205210 (2005). Density functional theory description of hole-trapping in SiO2: A self-interaction-corrected approach. |
| [VandeVondele2005] |
VandeVondele, J; Krack, M; Mohamed, F; Parrinello, M; Chassaing, T; Hutter, J. COMPUTER PHYSICS COMMUNICATIONS, 167 (2), 103-128 (2005). QUICKSTEP: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach. |
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Frigo, M; Johnson, SG. PROCEEDINGS OF THE IEEE, 93 (2), 216-231 (2005). The design and implementation of FFTW3. |
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Iannuzzi, M; Chassaing, T; Wallman, T; Hutter, J. CHIMIA, 59 (7-8), 499-503 (2005). Ground and excited state density functional calculations with the Gaussian and augmented-plane-wave method. |
| [VandeVondele2005b] |
VandeVondele, J; Sprik, M. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 7 (7), 1363-1367 (2005). A molecular dynamics study of the hydroxyl radical in solution applying self-interaction-corrected density functional methods. |
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Dion, M; Rydberg, H; Schroder, E; Langreth, DC; Lundqvist, BI. Phys. Rev. Lett., 92 (24), 246401 (2004). Van der Waals density functional for general geometries. |
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Heyd, J; Scuseria, GE. JOURNAL OF CHEMICAL PHYSICS, 120 (16), 7274-7280 (2004). Assessment and validation of a screened Coulomb hybrid density functional. |
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Trygubenko, SA; Wales, DJ. JOURNAL OF CHEMICAL PHYSICS, 120 (5), 2082-2094 (2004). A doubly nudged elastic band method for finding transition states. |
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Kolafa, J. JOURNAL OF COMPUTATIONAL CHEMISTRY, 25 (3), 335-342 (2004). Time-reversible always stable predictor-corrector method for molecular dynamics of polarizable molecules. |
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Goedecker, S. Journal of Chemical Physics, 120 (21), 9911-9917 (2004). Minima hopping: An efficient search method for the global minimum of the potential energy surface of complex molecular systems. |
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Aguado, A; Madden, PA. JOURNAL OF CHEMICAL PHYSICS, 119 (14), 7471-7483 (2003). Ewald summation of electrostatic multipole interactions up to the quadrupolar level. |
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Tao, JM; Perdew, JP; Staroverov, VN; Scuseria, GE. PHYSICAL REVIEW LETTERS, 91 (14), 146401 (2003). Climbing the density functional ladder: Nonempirical meta-generalized gradient approximation designed for molecules and solids. |
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Hunt, P; Sprik, M; Vuilleumier, R. CHEMICAL PHYSICS LETTERS, 376 (1-2), 68-74 (2003). Thermal versus electronic broadening in the density of states of liquid water. |
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Kunert, T; Schmidt, R. EUROPEAN PHYSICAL JOURNAL D, 25 (1), (2003). Non-adiabatic quantum molecular dynamics: General formalism and case study H-2(+) in strong laser fields. |
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Ricci, A; Ciccotti, G. MOLECULAR PHYSICS, 101 (12), 1927-1931 (2003). Algorithms for Brownian dynamics. |
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Niklasson, AMN; Tymczak, CJ; Challacombe, M. JOURNAL OF CHEMICAL PHYSICS, 118 (19), 8611-8620 (2003). Trace resetting density matrix purification in O(N) self-consistent-field theory. |
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Heyd, J; Scuseria, GE; Ernzerhof, M. JOURNAL OF CHEMICAL PHYSICS, 118 (18), 8207-8215 (2003). Hybrid functionals based on a screened Coulomb potential. |
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Shao, Y; Saravanan, C; Head-Gordon, M; White, CA. JOURNAL OF CHEMICAL PHYSICS, 118 (14), 6144-6151 (2003). Curvy steps for density matrix-based energy minimization: Application to large-scale self-consistent-field calculations. |
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VandeVondele, J; Hutter, J. JOURNAL OF CHEMICAL PHYSICS, 118 (10), 4365-4369 (2003). An efficient orbital transformation method for electronic structure calculations. |
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Minary, P; Martyna, GJ; Tuckerman, ME. JOURNAL OF CHEMICAL PHYSICS, 118 (6), 2510-2526 (2003). Algorithms and novel applications based on the isokinetic ensemble. I. Biophysical and path integral molecular dynamics. |
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Repasky, MP; Chandrasekhar, J; Jorgensen, WL. JOURNAL OF COMPUTATIONAL CHEMISTRY, 23 (16), 1601-1622 (2002). PDDG/PM3 and PDDG/MNDO: Improved semiempirical methods. |
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Krack, M; Gambirasio, A; Parrinello, M. JOURNAL OF CHEMICAL PHYSICS, 117 (20), 9409-9412 (2002). Ab initio x-ray scattering of liquid water. |
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Umari, P; Pasquarello, A. PHYSICAL REVIEW LETTERS, 89 (15), 157602 (2002). Ab initio molecular dynamics in a finite homogeneous electric field. |
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Souza, I; Iniguez, J; Vanderbilt, D. PHYSICAL REVIEW LETTERS, 89 (11), 117602 (2002). First-principles approach to insulators in finite electric fields. |
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E, WN; Ren, WQ; Vanden-Eijnden, E. PHYSICAL REVIEW B, 66 (5), 052301 (2002). String method for the study of rare events. |
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Putrino, A; Parrinello, M. PHYSICAL REVIEW LETTERS, 88 (17), 176401 (2002). Anharmonic Raman Spectra in High-Pressure Ice from Ab Initio Simulations. |
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Fattebert, JL; Gygi, F. J. Comput. Chem., 23 (6), (2002). Density functional theory for efficient ab initio molecular dynamics simulations in solution. |
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Berghold, G; Parrinello, M; Hutter, J. JOURNAL OF CHEMICAL PHYSICS, 116 (5), 1800-1810 (2002). Polarized atomic orbitals for linear scaling methods. |
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VandeVondele, J; Rothlisberger, U. JOURNAL OF PHYSICAL CHEMISTRY B, 106 (1), 203-208 (2002). Canonical adiabatic free energy sampling (CAFES): A novel method for the exploration of free energy surfaces. |
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Sebastiani, D; Parrinello, M. THE JOURNAL OF PHYSICAL CHEMISTRY A, 105 (10), 1951-1958 (2001). A New Ab Initio Approach for NMR Chemical Shifts in Periodic Systems. |
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Henkelman, G; Uberuaga, BP; Jonsson, H. JOURNAL OF CHEMICAL PHYSICS, 113 (22), 9901-9904 (2000). A climbing image nudged elastic band method for finding saddle points and minimum energy paths. |
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Henkelman, G; Jonsson, H. JOURNAL OF CHEMICAL PHYSICS, 113 (22), 9978-9985 (2000). Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points. |
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Putrino, A; Sebastiani, D; Parrinello, M. JOURNAL OF CHEMICAL PHYSICS, 113 (17), 7102-7109 (2000). Generalized Variational Density Functional Perturbation Theory. |
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Yamada, K; Kurosaki, K; Uno, M; Yamanaka, S. JOURNAL OF ALLOYS AND COMPOUNDS, 307, 10-16 (2000). Evaluation of thermal properties of uranium dioxide by molecular dynamics. |
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Lippert, G; Hutter, J; Parrinello, M. THEORETICAL CHEMISTRY ACCOUNTS, 103 (2), 124-140 (1999). The Gaussian and augmented-plane-wave density functional method for ab initio molecular dynamics simulations. |
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Krack, M; Parrinello, M. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2 (10), 2105-2112 (2000). All-electron ab-initio molecular dynamics. |
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Henkelman, G; Jonsson, H. JOURNAL OF CHEMICAL PHYSICS, 111 (15), 7010-7022 (1999). A dimer method for finding saddle points on high dimensional potential surfaces using only first derivatives. |
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Martyna, GJ; Tuckerman, ME. JOURNAL OF CHEMICAL PHYSICS, 110 (6), 2810-2821 (1999). A reciprocal space based method for treating long range interactions in ab initio and force-field-based calculations in clusters. |
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BENGTSSON, L. PHYSICAL REVIEW B, 59 (19), 12301-12304 (1999). DIPOLE CORRECTION FOR SURFACE SUPERCELL CALCULATIONE. |
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Elstner, M; Porezag, D; Jungnickel, G; Elsner, J; Haugk, M; Frauenheim, T; Suhai, S; Seifert, G. PHYSICAL REVIEW B, 58 (11), 7260-7268 (1998). Self-consistent-charge density-functional tight-binding method for simulations of complex materials properties. |
| [Hartwigsen1998] |
Hartwigsen, C; Goedecker, S; Hutter, J. PHYSICAL REVIEW B, 58 (7), 3641-3662 (1998). Relativistic separable dual-space Gaussian pseudopotentials from H to Rn. |
| [Zhang1998] |
Zhang, YK; Yang, WT. PHYSICAL REVIEW LETTERS, 80 (4), 890-890 (1998). Comment on Generalized gradient approximation made simple. |
| [Dudarev1998] |
Dudarev, SL; Botton, GA; Savrasov, SY; Humphreys, CJ; Sutton, AP. PHYSICAL REVIEW B, 57 (3), 1505-1509 (1998). Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study. |
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JONSSON, H; MILLS, G; JACOBSEN, K W. Classical and Quantum Dynamics in Condensed Phase Simulations, 385-404 (1998). Nudged elastic band method for finding minimum energy paths of transitions. |
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Lippert, G; Hutter, J; Parrinello, M. MOLECULAR PHYSICS, 92 (3), 477-487 (1997). A hybrid Gaussian and plane wave density functional scheme. |
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Dudarev, SL; Manh, DN; Sutton, AP. PHILOSOPHICAL MAGAZINE B, 75 (5), 613-628 (1997). Effect of Mott-Hubbard correlations on the electronic structure and structural stability of uranium dioxide. |
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Becke, AD. JOURNAL OF CHEMICAL PHYSICS, 107 (20), (1997). Density-functional thermochemistry . 5. Systematic optimization of exchange-correlation functionals. |
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TOZER, DJ; INGAMELLS, VE; HANDY, NC. JOURNAL OF CHEMICAL PHYSICS, 105 (20), 9200-9213 (1996). EXCHANGE-CORRELATION POTENTIALS. |
| [Perdew1996] |
Perdew, JP; Burke, K; Ernzerhof, M. PHYSICAL REVIEW LETTERS, 77 (18), 3865-3868 (1996). Generalized gradient approximation made simple. |
| [Goedecker1996] |
Goedecker, S; Teter, M; Hutter, J. PHYSICAL REVIEW B, 54 (3), 1703-1710 (1996). Separable dual-space Gaussian pseudopotentials. |
| [Toukmaji1996] |
Toukmaji, AY; Board, JA. COMPUTER PHYSICS COMMUNICATIONS, 95 (2-3), 73-92 (1996). Ewald summation techniques in perspective: A survey. |
| [Seifert1996] |
Seifert, G; Porezag, D; Frauenheim, T. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 58 (2), 185-192 (1996). Calculations of molecules, clusters, and solids with a simplified LCAO-DFT-LDA scheme. |
| [ESSMANN1995] |
ESSMANN, U; PERERA, L; BERKOWITZ, ML; DARDEN, T; LEE, H; PEDERSEN, LG. JOURNAL OF CHEMICAL PHYSICS, 103 (19), 8577-8593 (1995). A SMOOTH PARTICLE MESH EWALD METHOD. |
| [BLOCHL1995] |
BLOCHL, PE. JOURNAL OF CHEMICAL PHYSICS, 103 (17), 7422-7428 (1995). ELECTROSTATIC DECOUPLING OF PERIODIC IMAGES OF PLANE-WAVE-EXPANDED DENSITIES AND DERIVED ATOMIC POINT CHARGES. |
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POREZAG, D; FRAUENHEIM, T; KOHLER, T; SEIFERT, G; KASCHNER, R. PHYSICAL REVIEW B, 51 (19), 12947-12957 (1995). CONSTRUCTION OF TIGHT-BINDING-LIKE POTENTIALS ON THE BASIS OF DENSITY-FUNCTIONAL THEORY - APPLICATION TO CARBON. |
| [SIEPMANN1995] |
SIEPMANN, JI; SPRIK, M. JOURNAL OF CHEMICAL PHYSICS, 102 (1), 511-524 (1995). INFLUENCE OF SURFACE TOPOLOGY AND ELECTROSTATIC POTENTIAL ON WATER/ELECTRODE SYSTEMS. |
| [BYRD1995] |
BYRD, RH; LU, PH; NOCEDAL, J; ZHU, CY. SIAM JOURNAL ON SCIENTIFIC COMPUTING, 16 (5), 1190-1208 (1995). A LIMITED MEMORY ALGORITHM FOR BOUND CONSTRAINED OPTIMIZATION. |
| [ZHAO1994] |
ZHAO, QS; MORRISON, RC; PARR, RG. PHYSICAL REVIEW A, 50 (3), 2138-2142 (1994). From electron densities to Kohn-Sham kinetic energies, orbital energies, exchange-correlation potentials, and exchange-correlation energies. |
| [ORTIZ1994] |
ORTIZ, G; BALLONE, P. PHYSICAL REVIEW B, 50 (3), 1391-1405 (1994). CORRELATION-ENERGY, STRUCTURE FACTOR, RADIAL-DISTRIBUTION FUNCTION, AND MOMENTUM DISTRIBUTION OF THE SPIN-POLARIZED UNIFORM ELECTRON-GAS. |
| [DARDEN1993] |
DARDEN, T; YORK, D; PEDERSEN, L. JOURNAL OF CHEMICAL PHYSICS, 98 (12), 10089-10092 (1993). PARTICLE MESH EWALD - AN N.LOG(N) METHOD FOR EWALD SUMS IN LARGE SYSTEMS. |
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Mitchell, PJ; Fincham D. J. Phys.: Condens. Matter, 5 (8), (1993). Shell model simulations by adiabatic dynamics. |
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Rappe, AK; Casewit, CJ; Colwell, KS; Goddard, WA; Skiff, WM. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 114 (25), 10024-10035 (1992). UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations. |
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TUCKERMAN, M; BERNE, BJ; MARTYNA, GJ. JOURNAL OF CHEMICAL PHYSICS, 97 (3), 1990-2001 (1992). REVERSIBLE MULTIPLE TIME SCALE MOLECULAR-DYNAMICS. |
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THIEL, W; VOITYUK, AA. THEORETICA CHIMICA ACTA, 81 (6), 391-404 (1992). EXTENSION OF THE MNDO FORMALISM TO D-ORBITALS - INTEGRAL APPROXIMATIONS AND PRELIMINARY NUMERICAL RESULTS. |
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BECKE, AD; ROUSSEL, MR. PHYSICAL REVIEW A, 39 (8), 3761-3767 (1989). EXCHANGE HOLES IN INHOMOGENEOUS SYSTEMS - A COORDINATE-SPACE MODEL. |
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STEWART, JJP. JOURNAL OF COMPUTATIONAL CHEMISTRY, 10 (2), 209-220 (1989). OPTIMIZATION OF PARAMETERS FOR SEMIEMPIRICAL METHODS .1. METHOD. |
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TERSOFF, J. PHYSICAL REVIEW B, 38 (14), 9902-9905 (1988). EMPIRICAL INTERATOMIC POTENTIAL FOR SILICON WITH IMPROVED ELASTIC PROPERTIES. |
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BECKE, AD. PHYSICAL REVIEW A, 38 (6), 3098-3100 (1988). DENSITY-FUNCTIONAL EXCHANGE-ENERGY APPROXIMATION WITH CORRECT ASYMPTOTIC-BEHAVIOR. |
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LEE, CT; YANG, WT; PARR, RG. PHYSICAL REVIEW B, 37 (2), 785-789 (1988). DEVELOPMENT OF THE COLLE-SALVETTI CORRELATION-ENERGY FORMULA INTO A FUNCTIONAL OF THE ELECTRON-DENSITY. |
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ELBER, R; KARPLUS, M. CHEMICAL PHYSICS LETTERS, 139 (5), 375-380 (1987). A METHOD FOR DETERMINING REACTION PATHS IN LARGE MOLECULES - APPLICATION TO MYOGLOBIN. |
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FOILES, SM; BASKES, MI; DAW, MS. PHYSICAL REVIEW B, 33 (12), 7983-7991 (1986). EMBEDDED-ATOM-METHOD FUNCTIONS FOR THE FCC METALS CU, AG, AU, NI, PD, PT, AND THEIR ALLOYS. |
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DEWAR, MJS; ZOEBISCH, EG; HEALY, EF; STEWART, JJP. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 107 (13), 3902-3909 (1985). THE DEVELOPMENT AND USE OF QUANTUM-MECHANICAL MOLECULAR-MODELS .76. AM1 - A NEW GENERAL-PURPOSE QUANTUM-MECHANICAL MOLECULAR-MODEL. |
| [Ehrhardt1985] |
Ehrhardt, C; Ahlrichs, R. Theoret. Chim. Acta, 68 (3), 231-245 (1985). Population analysis based on occupation numbers II. Relationship between shared electron numbers and bond energies and characterization of hypervalent contributions. |
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NOSE, S. JOURNAL OF CHEMICAL PHYSICS, 81 (1), 511-519 (1984). A UNIFIED FORMULATION OF THE CONSTANT TEMPERATURE MOLECULAR-DYNAMICS METHODS. |
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NOSE, S. MOLECULAR PHYSICS, 52 (2), 255-268 (1984). A MOLECULAR-DYNAMICS METHOD FOR SIMULATIONS IN THE CANONICAL ENSEMBLE. |
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EVANS, DJ; HOOVER, WG; FAILOR, BH; MORAN, B; LADD, AJC. PHYSICAL REVIEW A, 28 (2), 1016-1021 (1983). NON-EQUILIBRIUM MOLECULAR-DYNAMICS VIA GAUSS PRINCIPLE OF LEAST CONSTRAINT. |
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Stewart, JJP; Csaszar, P; Pulay, P. JOURNAL OF COMPUTATIONAL CHEMISTRY, 3 (2), 227-228 (1982). Fast semi-empirical calculations. |
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PERDEW, JP; ZUNGER, A. PHYSICAL REVIEW B, 23 (10), 5048-5079 (1981). SELF-INTERACTION CORRECTION TO DENSITY-FUNCTIONAL APPROXIMATIONS FOR MANY-ELECTRON SYSTEMS. |
| [VOSKO1980] |
VOSKO, SH; WILK, L; NUSAIR, M. CANADIAN JOURNAL OF PHYSICS, 58 (8), 1200-1211 (1980). ACCURATE SPIN-DEPENDENT ELECTRON LIQUID CORRELATION ENERGIES FOR LOCAL SPIN-DENSITY CALCULATIONS - A CRITICAL ANALYSIS. |
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Brelaz, D. COMMUNICATIONS OF THE ACM, 22 (4), 251-256 (1979). New methods to color the vertices of a graph. |
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MacDonald, AH. PHYSICAL REVIEW B, 18 (10), 5897-5899 (1978). Comment on special points for Brillouin-zone integrations. |
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DEWAR, MJS; THIEL, W. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 99 (15), 4899-4907 (1977). GROUND-STATES OF MOLECULES .38. MNDO METHOD - APPROXIMATIONS AND PARAMETERS. |
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Monkhorst, HJ; Pack, JD. PHYSICAL REVIEW B, 13 (12), 5188-5192 (1976). Special points for Brillouin-zone integrations. |
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Heinzmann, R; Ahlrichs, R. Theoret. Chim. Acta, 42 (1), 33-45 (1976). Population analysis based on occupation numbers of modified atomic orbitals (MAOs). |
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FUMI, FG; TOSI, MP. JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 25 (1), 31-43 (1964). IONIC SIZES + BORN REPULSIVE PARAMETERS IN NACL-TYPE ALKALI HALIDES .I. HUGGINS-MAYER + PAULING FORMS. |
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TOSI, MP; FUMI, FG. JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 25 (1), 45-52 (1964). IONIC SIZES + BORN REPULSIVE PARAMETERS IN NACL-TYPE ALKALI HALIDES .2. GENERALIZED. |
| [Dick1958] |
Dick, BG; Overhauser, AW. Phys. Rev., 112 (1), (1958). Theory of the Dielectric Constants of Alkali Halide Crystals. |
| [Ewald1921] |
Ewald, PP. ANNALEN DER PHYSIK, 369 (3), 253-287 (1921). Die Berechnung optischer und elektrostatischer Gitterpotentiale. |


public abstract class AbstractAllGroupsCollectorextends Collector
This is an abstract version. Concrete implementations define what a group actually is and how it is internally collected.
| Constructor and Description |
|---|
AbstractAllGroupsCollector
()
|
| Modifier and Type | Method and Description |
|---|---|
boolean
|
acceptsDocsOutOfOrder
()
Return
true
if this collector does not
require the matching docIDs to be delivered in int sort
order (smallest to largest) to
Collector.collect(int)
.
|
int
|
getGroupCount
()
Returns the total number of groups for the executed search.
|
abstract
Collection
<
GROUP_VALUE_TYPE
>
|
getGroups
()
Returns the group values
This is an unordered collections of group values. |
void
|
setScorer
(
Scorer
scorer)
Called before successive calls to
Collector.collect(int)
.
|
collect
,
setNextReader
public int getGroupCount()
getGroups().size()
public abstract Collection < GROUP_VALUE_TYPE > getGroups()
This is an unordered collections of group values. For each group that matched the query there is a
BytesRef
representing a group value.
public void setScorer( Scorer scorer) throws IOException
Collector
Collector.collect(int)
. Implementations
that need the score of the current document (passed-in to
Collector.collect(int)
), should save the passed-in Scorer and call
scorer.score() when needed.
setScorer
in class
Collector
IOException
public boolean acceptsDocsOutOfOrder()
Collector
true
if this collector does not
require the matching docIDs to be delivered in int sort
order (smallest to largest) to
Collector.collect(int)
.
Most Lucene Query implementations will visit
matching docIDs in order. However, some queries
(currently limited to certain cases of
BooleanQuery
) can achieve faster searching if the
Collector
allows them to deliver the
docIDs out of order.
Many collectors don't mind getting docIDs out of
order, so it's important to return
true
here.
acceptsDocsOutOfOrder
in class
Collector


Cliche of cliches, I was on a school trip to Europe when I first tried absinthe. A few friends and I were in a very posh hotel room in Rome when somebody produced an ill-gotten bottle of green they'd procured in Paris a few days before. I had to try it; I knew I might never have this opportunity again.
I was shown the age-old absinthe ritual and did it myself. For those who are not au fait with it, it goes something like this (and it varies depending on where you learn it):
-Fill a shot glass with absinthe, to about 3/4 full.
-Pour a small amount of white sugar into a spoon.
-Dip the spoon into the absinthe, but just a little--just enough to get it sludgy.
-Light the sludge on fire and let the spoon sit atop the shot glass (so that only the spoon is burning, not the shot!!). Wait until the sugar starts to melt and bubble. Blow out the flame (and make sure the flame is out! Invisible flames do exist!)
-Drop the caramelized sugar into the shot glass, and immediately take the shot.
 It had the strongest burn I've ever had from alcohol--but it was a very sharp, clean burn, not like vodka. Like I could feel it killing every single bacteria in my mouth and throat. This burn caused a bit of a loss of feeling, a bit like doing a numbie of coke, only there was a bit of a tingle along with the numbness that seemed to last forever. I was nearly gasping for air from the sheer strength of it until I drank some water.
I took another shot this way and almost immediately found myself extremely drunk. I'd had a shot of Crown Royal earlier that night, so I was feeling pretty good, and I'm a lightweight. It was a different kind of drunk, though. Lucid, but heavy, and everything is just slightly... different, as if I was experiencing it for only the third or fourth time.
I'd heard a lot of rumors that you hallucinate. I never tripped, and I remember most of the experience. I did, however, have the distinct impression that I was floating (if walking) or melting (if sitting) which I have never gotten from any level of being drunk. I was very, very into any conversation I wound up in. I went out to the balcony to smoke cigarettes many times, and I remember salivating a lot and not being able to feel the smoke going into my lungs. These were Lucky Filters, bought in Rome earlier that day--and I can ALWAYS feel Luckies. Near the end of the cigarette I would always get the feeling that my hand was tired of holding it and my lungs were tired of working--a distinct but not overpowering heavy feeling.
I kept thinking I was going to throw up, but I never did.  Somebody had an MP3 player and either speakers or really loud headphones. I remember feeling a cannabis-esque appreciation for the Smashing Pumpkins and some old-school Modest Mouse.
I lost track of time almost immediately after the first shot, but it must have been a few hours at the least before I stumbled down to my hotel room and passed out on the bed. My sleep was incredibly deep and completely dreamless; I woke up feeling like a million bucks, with no hangover whatsoever.
Hands down, absinthe is the best alcohol I've ever had. I've never been a fan of black licorice, but right about now I would absolutely love to taste it again...
Experience Reports are the writings and opinions of the individual authors who submit them.
Some of the activities described are dangerous and/or illegal and none are recommended by Erowid.


ZnnHbb Ntuple Validation
If you would like to run the original notebooks, please check out the
GitHub repository
.
NanoAOD vs HeppyV25
Baseline Selection
Analysis Phase Space
Signal Region


News story
Access Arrangements and Special Consideration statistics: a summary.
Ofqual has today (3 November) released new data for special consideration for the summer 2015 exam series and approved applications to Access Arrangements for 2014/15 academic year.
Exam boards are required by us to have clear arrangements in place for special consideration to be given to learners who, for reasons beyond their control, are unable to complete all or part of an assessment. The latest data shows a 15% increase in approved requests (3% of all marked scripts) for special considerations by exam boards, compared with 2014. This compares with a 3% increase in the number of marked candidate scripts this year.
Exam boards have a single online system through which centres make applications for access arrangements for learners to access the assessments where they have special educational needs, disabilities or temporary injuries.
Exam boards must, in accordance with Equalities Law, have in place arrangements for making reasonable adjustments for learners with disabilities. They also provide access arrangements for learners with temporary injuries or special educational needs. The latest data shows a 3% increase in approved requests for access arrangements by exam boards, compared with 2013/14.
We met with exam boards and the Joint Council for Qualifications in late 2014 to request that they review the circumstances in which requests for access arrangements are approved. We also met with exam boards earlier this year to highlight that they should consider applications for special consideration on a case by case basis and that we do not prescribe the nature of special consideration they can provide.
Exam boards contract a central Centre Inspection Service (CIS) to review centres’ compliance with their requirements. Last year we requested that they double the number of schools and colleges visited as part of its monitoring of the examination process. The CIS is due to report to exam boards on the findings from its visits later in the year. Exam boards will present the findings to us and we will consider whether they are putting in place sufficient steps to consider and monitor the approval of special consideration, and access arrangements.


Post it demo
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Delete blank post its
Card deck
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Gateway
BOT
04-Jul-19 01:23 PM
[telegram] <kapscedric> someone say that to me do you thinks it s a scam
[telegram] <kapscedric> Nguyễn Châu, [04.07.19 15:16]
I'm sorry to ask if you could help me withdraw the money. I understand that now a huge number of scams, I am ready to provide screenshots of operations on the site.I can also provide a video of my face if you need it. And Yes, of course, I understand that "time is money" I'm willing to make up for the time you spent helping me.
cedric, [04.07.19 15:17]
i can t withdraw your money
cedric, [04.07.19 15:18]
why you dont say that to a friends
Nguyễn Châu, [04.07.19 15:19]
Friend, it is forbidden to create a multi-account on the stock exchange, I can not risk my money. You can create an account on this site, after which I will give you the money. You withdraw them to your btc wallet and then send the money to me.
[telegram] <tese22> Just share your btc address and ask him to transfer what he wants to withdraw. Probably you wont see any answer after that (re @kapscedric: Nguyễn Châu, [04.07.19 15:16]
I'm sorry to ask if you could help me withdraw the money. I understand that now a huge number of scams, I am ready to provide screenshots of operations on the site.I can also provide a video of my face if you need it. And Yes, of course, I understand that "time is money" I'm willing to make up for the time you spent helping me.
cedric, [04.07.19 15:17]
i can t withdraw your money
cedric, [04.07.19 15:18]
why you dont say that to a friends
Nguyễn Châu, [04.07.19 15:19]
Friend, it is forbidden to create a multi-account on the stock exchange, I can not risk my money. You can create an account on this site, after which I will give you the money.  I know we had that agama issue, it was from verus website
[telegram] <kapscedric> yes it speak about is daughter in hospital and i m to sensitive i have blocked telegram i m to much naive
[telegram] <tese22> Hahaha I can provide a video with my face too
[telegram] <Regnar> Yes Verus Agama is safe (re @Michael: Hey guys, is agama 5.7-3 safe? I know we had that agama issue, it was from verus website)
[telegram] <Regnar> Make sure you get it from Verus website
[telegram] <Michael> Thanks for quick response! Go KMD (re @Regnar: Yes Verus Agama is safe)
[telegram] <tese22> Just block that people and learn as fast as possible to avoid more scams (re @kapscedric: yes it speak about is daughter in hospital and i m to sensitive i have blocked telegram i m to much naive)
[telegram] <Regnar> Go go KMD!
[telegram] <tese22> Hey ho! Lets go! (re @Regnar: Go go KMD!)
[telegram] <Donnie>
[telegram] <zahaliya> Is KMD on the OKER exchange?
[telegram] <JtheLizzard> Why is kmd pumping?
[telegram] <TonyStarkBR> Maybe due to the Atomic DEX beta announcement? (re @JtheLizzard: Why is kmd pumping?)
[telegram] <JtheLizzard> Ok thanks
[telegram] <TonyStarkBR> "We are very excited to announce the public beta phase of AtomicDEX, the industry's only mobile-native decentralized exchange built on anything-to-anything, asset-agnostic atomic swaps. This represents a generational change in..."
via @blockfolio
https://blockfolio.com/coin/KMD/signal/nzIuPH9OBU
We are very excited to announce the public beta phase of AtomicDEX, the industry's only mobile-native decentralized exchange built on anything-to-anything, asset-agnostic atomic swaps. This represents a generational change in atomic swap technology.
AtomicDEX is a multicoin...
[telegram] <widzZz> pumping +1% (re @JtheLizzard: Why is kmd pumping?)
[telegram] <MisterErf> There is no hospital or daughter. Just a group of vermin trying to take your crypto. (re @kapscedric: yes it speak about is daughter in hospital and i m to sensitive i have blocked telegram i m to much naive)
[telegram] <yorklab> https://atomicdex.io/
The evolution of wallets and exchanges into a single application.


DWP design patterns
These patterns for DWP services are based on the research and experience of the DWP design community. You should use them to build on the GOV.UK design patterns.
These are the recommended standards for DWP service design.
More guidance
Visual style
There are 2 elements guides which give details of visual style.
If you’re working on a citizen-facing service that’s hosted on GOV.UK, use the GOV.UK elements guide.
If you’re working on a service that isn’t hosted on GOV.UK or a service for DWP staff, use the DWP elements guide.
Content style
Use the GOV.UK style guide as a reference for content style, spelling and grammar conventions for any service you’re working on.
Recommended patterns
Show old patterns
These patterns are no longer in use
Because these patterns have not been updated for a long time, we no longer recommend using them.
You can see the new work we are doing on design patterns and get involved over on our design examples repo .
- Add item(s) to a list
- Alerts and notifications
- Enter bank details
- Before you start
- Error pages
- Find your GP
- Naming a representative
- Payments from abroad
- Search for your address
- Third party help


There Is No Misunderstanding Between Vivian Jill And I – Tracey Boakye Discloses(+Video)
by vanessa nordziGhanaian talented actress, producer and and entrepreneur Tracey Boakye has denied allegations of a feud between her and fellow actress Vivian Jill Lawrence.
The rumor started after after the two actresses unfollowed each other on Instagram shortly after Vivian Jill launched her catering business called “Jill’s Aroma”.
Rumors had it that the “mother- daughter” relationship between the two turned sour mainly because Tracey also owns a pub and restaurant in Kumasi.
Reacting to this in an interview with Zionfelix on the “uncut” show, Tracey said there was no iota of truth to the rumor.
Tracey Boakye explained that competition in business is very common and she will never soil her great relationship with the woman she calls mother for such flimsy reasons.
She tasked her fans to forget about the rumor as there is no truth to it.
Watch the full interview below;


449_arnavrupade.py
class DisjSet:
def __init__(self, n):
# Constructor to create and
# initialize sets of n items
self.rank = [1] * n
self.parent = [i for i in range(n)]
# Finds set of given item x
def find(self, x):
# Finds the representative of the set
# that x is an element of
if (self.parent[x] != x):
# if x is not the parent of itself
# Then x is not the representative of
# its set,
self.parent[x] = self.find(self.parent[x])
# so we recursively call Find on its parent
# and move i's node directly under the
# representative of this set
return self.parent[x]
# Do union of two sets represented
# by x and y.
def Union(self, x, y):
# Find current sets of x and y
xset = self.find(x)
yset = self.find(y)
# If they are already in same set
if xset == yset:
return
# Put smaller ranked item under
# bigger ranked item if ranks are
# different
if self.rank[xset] < self.rank[yset]:
self.parent[xset] = yset
elif self.rank[xset] > self.rank[yset]:
self.parent[yset] = xset
# If ranks are same, then move y under
# x (doesn't matter which one goes where)
# and increment rank of x's tree
else:
self.parent[yset] = xset
self.rank[xset] = self.rank[xset] + 1
class Solution:
def areConnected(self, n: int, threshold: int, queries: List[List[int]]) -> List[bool]:
obj = DisjSet(n+1)
for i in range(threshold+1,n+1):
for j in range(2*i,n+1,i):
print("added")
print(i,j)
obj.Union(i, j)
li=[]
for i in range(0,len(queries)):
x=queries[i][0]
y=queries[i][1]
print(x,y)
if obj.find(x) == obj.find(y):
li.append(True)
else:
li.append(False)
return li


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See the responses from over 400 industry executives when we asked them what their priorities for 2018 were going to be.
Last month, DATIS completed our second annual Executive Priorities Survey, featuring responses from over 400 industry executives. These executives shared with us how they have been addressing these challenges, what strategies they have been using, and most importantly, if they have seen a positive impact from their efforts. Last month, DATIS completed our second annual Executive Priorities Survey, featuring responses from over 400 industry executives. These executives shared with us how they have been addressing these challenges, what strategies they have been using, and most importantly, if they have seen a positive impact from their efforts.


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{% include 'shares.html' %} {% include 'chat.html' %}


--- layout: post title: "Decoupling application errors from domain models" description: "How to prevent application-specific error cases from infecting your domain models." date: 2017-01-03 12:26 UTC tags: [Software Design, F#] image: "/content/binary/error-infection-dependency-diagram.png" image_alt: "Dependency diagram" --- {% include JB/setup %}
{{ page.description }}
Functional error-handling is often done with the Either monad. If all is good, the right case is returned, but if things go wrong, you'll want to return a value that indicates the error. In an application, you'll often need to be able to distinguish between different kinds of errors.
When an application encounters an error, it should respond appropriately. A GUI-based application should inform the user about the error, a batch job should log it, and a REST API should return the appropriate HTTP status code.
Regular readers of this blog will know that I write many RESTful APIs in F#, using ASP.NET Web API. Since I like to write functional F#, but ASP.NET Web API is an object-oriented framework, I prefer to escape the object-oriented framework as soon as possible. (In general, it makes good architectural sense to write most of your code as framework-independent as possible.)
In my Test-Driven Development with F# Pluralsight course (a free, condensed version is also available), I demonstrate how to handle various error cases in a Controller class:
type ReservationsController (imp) = inherit ApiController () member this.Post (dtr : ReservationDtr) : IHttpActionResult = match imp dtr with | Failure (ValidationError msg) -> this.BadRequest msg :> _ | Failure CapacityExceeded -> this.StatusCode HttpStatusCode.Forbidden :> _ | Success () -> this.Ok () :> _
The injected imp
function is a complete, composed, vertical feature implementation that performs both input validation, business logic, and data access. If input validation fails, it'll return Failure (ValidationError msg)
, and that value is translated to a 400 Bad Request
response. Likewise, if the business logic returns Failure CapacityExceeded
, the response becomes 403 Forbidden
, and a success is returned as 200 OK
.
Both ValidationError
and CapacityExceeded
are cases of an Error
type. This is only a simple example, so these are the only cases defined by that type:
type Error = | ValidationError of string | CapacityExceeded
This seems reasonable, but there's a problem.
In F#, a function can't use a type unless that type is already defined. This is a problem because the Error
type defined above mixes different concerns. If you seek to make illegal states unrepresentable, it follows that validation is not a concern in your domain model. Validation is still important at the boundary of an application, so you can't just ignore it. The ValidationError
case relates to the application boundary, while CapacityExceeded
relates to the domain model.
Still, when implementing your domain model, you may want to return a CapacityExceeded
value from time to time:
// int -> int -> Reservation -> Result<Reservation,Error> let checkCapacity capacity reservedSeats reservation = if capacity < reservation.Quantity + reservedSeats then Failure CapacityExceeded else Success reservation
Notice how the return type of this function is Result<Reservation,Error>
. In order to be able to implement your domain model, you've now pulled in the Error
type, which also defines the ValidationError
case. Your domain model is now polluted by an application boundary concern.
I think many developers would consider this trivial, but in my experience, failure to manage dependencies is the dominant reason for code rot. It makes the code less general, and less reusable, because it's now coupled to something that may not fit into a different context.
Particularly, the situation in the example looks like this:
Boundary and data access modules depend on the domain model, as they should, but everything depends on the Error
type. This is wrong. Modules or libraries should be able to define their own error types.
The Error
type belongs in the Composition Root, but it's impossible to put it there because F# prevents circular dependencies (a treasured language feature).
Fortunately, the fix is straightforward.
A domain model should be self-contained. As Robert C. Martin puts it in APPP:
Abstractions should not depend upon details. Details should depend upon abstractions.Your domain model is an abstraction of the real world (that's why it's called a model), and is the reason you're developing a piece of software in the first place. So start with the domain model:
type BookingError = CapacityExceeded // int -> int -> Reservation -> Result<Reservation,BookingError> let checkCapacity capacity reservedSeats reservation = if capacity < reservation.Quantity + reservedSeats then Failure CapacityExceeded else Success reservation
In this example, there's only a single type of domain error (CapacityExceeded
), but that's mostly because this is an example. Real production code could define a domain error union with several cases. The crux of the matter is that BookingError
isn't infected with irrelevant implementation details like validation error types.
You're still going to need an exhaustive discriminated union to model all possible error cases for your particular application, but that type belongs in the Composition Root. Accordingly, you also need a way to return validation errors in your validation module. Often, a string
is all you need:
// ReservationDtr -> Result<Reservation,string> let validateReservation (dtr : ReservationDtr) = match dtr.Date |> DateTimeOffset.TryParse with | (true, date) -> Success { Reservation.Date = date Name = dtr.Name Email = dtr.Email Quantity = dtr.Quantity } | _ -> Failure "Invalid date."
The validateReservation
function returns a Reservation
value when validation succeeds, and a simple string
with an error message if it fails.
You could, conceivably, return string
values for errors from many different places in your code, so you're going to map them into an appropriate error case that makes sense in your application.
In this particular example, the Controller shown above should still look like this:
type Error = | ValidationError of string | DomainError type ReservationsController (imp) = inherit ApiController () member this.Post (dtr : ReservationDtr) : IHttpActionResult = match imp dtr with | Failure (ValidationError msg) -> this.BadRequest msg :> _ | Failure DomainError -> this.StatusCode HttpStatusCode.Forbidden :> _ | Success () -> this.Ok () :> _
Notice how similar this is to the initial example. The important difference, however, is that Error
is defined in the same module that also implements ReservationsController
. This is part of the composition of the specific application.
In order to make that work, you're going to need to map from one failure type to another. This is trivial to do with an extra function belonging to your Result (or Either) module:
// ('a -> 'b) -> Result<'c,'a> -> Result<'c,'b> let mapFailure f x = match x with | Success succ -> Success succ | Failure fail -> Failure (f fail)
This function takes any Result
value and maps the failure case instead of the success case. It enables you to transform e.g. a BookingError
into a DomainError
:
let imp candidate = either { let! r = validateReservation candidate |> mapFailure ValidationError let i = SqlGateway.getReservedSeats connectionString r.Date let! r = checkCapacity 10 i r |> mapFailure (fun _ -> DomainError) return SqlGateway.saveReservation connectionString r }
This composition is a variation of the composition I've previously published. The only difference is that the error cases are now mapped into the application-specific Error
type.
Errors can occur in diverse places in your code base: when validating input, when making business decisions, when writing to, or reading from, databases, and so on.
When you use the Either monad for error handling, in a strongly typed language like F#, you'll need to define a discriminated union that models all the error cases you care about in the specific application. You can map module-specific error types into such a comprehensive error type using a function like mapFailure
. In Haskell, it would be the first
function of the Bifunctor
typeclass, so this is a well-known function.
Comments
Mark,
Why is it a problem to use
HttpStatusCode
in the domain model. They appear to be a standard way of categorizing errors.David, thank you for writing. The answer depends on your goals and definition of domain model.
I usually think of domain models in terms of separation of concerns. The purpose of a domain model is to model the business logic, and as Martin Fowler writes in PoEAA about the Domain Model pattern, "you'll want the minimum of coupling from the Domain Model to other layers in the system. You'll notice that a guiding force of many layering patterns is to keep as few dependencies as possible between the domain model and the other parts of the system."
In other words, you're separating the concern of implementing the business rules from the concerns of being able to save data in a database, render it on a screen, send emails, and so on. While also important, these are separate concerns, and I want to be able to vary those independently.
People often hear statements like that as though I want to reserve myself the right to replace my SQL Server database with Neo4J (more on that later, though!). That's actually not my main goal, but I find that if concerns are mixed, all change becomes harder. It becomes more difficult to change how data is saved in a database, and it becomes harder to change business rules.
The Dependency Inversion Principle tries to address such problems by advising that abstractions shouldn't depend on implementation details, but instead, implementation details should depend on abstractions.
This is where the goals come in. I find Robert C. Martin's definition of software architecture helpful. Paraphrased from memory, he defines a software architect's role as enabling change; not predicting change, but making sure that when change has to happen, it's as economical as possible.
As an architect, one of the heuristics I use is that I try to imagine how easily I can replace one component with another. It's not that I really believe that I may have to replace the SQL Server database with Neo4J, but thinking about how hard it would be gives me some insights about how to structure a software solution.
I also imagine what it'd be like to port an application to another environment. Can I port my web site's business rules to a batch job? Can I port my desktop client to a smart phone app? Again, it's not that I necessarily predict that I'll have to do this, but it tells me something about the degrees of freedom offered by the architecture.
If not explicitly addressed, the opposite of freedom tends to happen. In APPP, Robert C. Martin describes a number of design smells, one of them Immobility: "A design is immobile when it contains parts that could be useful in other systems, but the effort and risk involved with separating those parts from the original system are too great. This is an unfortunate, but very common occurrence."
Almost as side-effect, an immobile system is difficult to test. A unit test is a different environment than the intended environment. Well-architected systems are easy to unit test.
HTTP is a communications protocol. Its purpose is to enable exchange of information over networks. While it does that well, it's specifically concerned with that purpose. This includes HTTP status code.
If you use the heuristic of imagining that you'd have to move the heart of your application to a batch job, status codes like
301 Moved Permanently
,404 Not Found
, or405 Method Not Allowed
make little sense.Using HTTP status codes in a domain model couples the model to a particular environment, at least conceptually. It has little to do with the ubiquitous language that Eric Evans discusses in DDD.


Sonic the Hedgehog movie gets a new look in the latest trailer
They fixed Sonic!
by Stefan LLet’s just say that the reaction to the first Sonic the Hedgehog movie trailer was not that great. In fact, it was so bad that Paramount delayed the film to try and fix it. So, let’s try this again, shall we? Here’s the new trailer for Sonic the Hedgehog.
How was that? Sonic the Hedgehog will be hitting cinema screens on 14th February 2020. Will this make for the perfect Valentine’s Day date?
Well, even if it doesn’t, this is a bajillion times better than it was:
The trailer comes out almost half a year since the last one which led to the film’s delay. At the time Sonic, well, didn’t really look like Sonic. He was wearing socks, he had disturbing teeth, and just looked all kinds of wrong. The fan reaction was widespread and highly critical, and even Sega had concerns.
In the end, the right call was made, not just to redesign the character, but also to give the VFX artists time to make the necessary adjustments – with a wider understanding of how crunch affects developers in video games, this was a good decision. It meant that the movie slipped from its December release to February.
Most recently, about a month ago in fact, supposedly leaked images popped up online, claiming to show the redesigned character. However, clear visual discrepancies between the images revealed them to be quite fake.
The film was originally going to be produced by Sony by they sold the rights to Paramount. It stars James Marsden as Tom Wachowski, a former SFPD officer who has moved to Green Hills, Motana, who encounters the blue speedster, who is voiced by Ben Schwartz. Jim Carrey will be playing the villain Dr Ivo Robotnic and seems to be giving it full 1990’s Jim Carrey, which could be good. The cast also includes Tika Sumpter as Dr. Annie Wachowski, Neal McDonough as Major Bennington, and Adam Pally.
Source: Twitter


B.Tech. III (CO) Semester – 5 |
L |
T |
P |
C |
CO312 : Wireless Network (EIS-II) |
3 |
0 |
0 |
3 |
(04 Hours) |
||||
Overview of wireless technologies and communications standards, Medium access control in wireless LANs |
||||
(06 Hours) |
||||
Time Division Multiple Access (TDMA), Frequency Division Multiple Access (FDMA), Spread Spectrum Technique, Code Division Multiple Access (CDMA) |
||||
(16 Hours) |
||||
Case studies of - 802.11, Hiperlan, Bluetooth, Performance analysis and quality of service, Single and multi-hop ad-hoc networks, Mobility Management in Wireless Network, Routing issues, Global System for Mobile communication (GSM) Network, General Packet Radio Service (GPRS) |
||||
(08 Hours) |
||||
Mobile IP, IPv6, DSR, AODV and other protocols, Transport issues: TCP adaptations for wireless and mobility, Relevant RFCs and Standards, Mobile Telephony |
||||
(08 Hours) |
||||
(Total Contact Time: 42 Hours) |
||||
BOOKS RECOMMENDED |
||||
1). M. S. Gast, 0'Reilly, “802.11 wireless networks” 2002 |


| Ground Truth Sound | Sound synthesized with WAVE model | Sound synthesized with FULL model | Sound synthesized with HIGH model | ||
| Example 1 |
| Example 2 |
| Example 3 |
| Example 4 |
| Example 5 | |||||
| Example 6 |
| Example 7 |
| Example 8 |
| Example 9 |
| Example 10 |
| Ground Truth Sound | Sound synthesized with WAVE model | Sound synthesized with FULL model | Sound synthesized with HIGH model | ||
| Example 1 |
| Example 2 |
| Example 3 |
| Example 4 |
| Example 5 |
| Ground Truth Sound | Sound synthesized with WAVE model | Sound synthesized with FULL model | Sound synthesized with HIGH model | ||
| Example 1 |
| Example 2 |
| Example 3 |
| Example 4 |
| Example 5 |
| Ground Truth Sound | Sound synthesized with WAVE model | Sound synthesized with FULL model | Sound synthesized with HIGH model | ||
| Example 1 |
| Example 2 |
| Example 3 |
| Example 4 |
| Example 5 |


[Course] DL Neural Network
Contents
Takeaway: for a single input sample x, the dimension of the first layer’s weight matrix w is [n_w, n_x].
- n_w : the number of hidden units in this layer
- n_x : the dimension of the input feature vector And since all vectors in numpy are marked as the column vector, the w here should be considered as the one already transposed, like demonstrated in some paper.
All samples vectorized:
$$\begin{aligned} Z^{[1]} &= W^{[1]}A^{[0]} + b^{[1]} \newline A^{[1]} &= g^{[1]}(Z^{[1]}) \newline Z^{[2]} &= W^{[2]}A^{[1]} + b^{[2]} \newline A^{[2]} &= g^{[2]}(Z^{[2]}) \newline &… \newline \hat{Y} &= g^{[4]}(Z^{[4]}) = A^{[4]} \end{aligned} $$
where, $$ A^{[0]} = X $$
Getting Your Matrix Dimensions Right
As seen in the figure above, the annotation ‘n’ represents the number of units in each layer, including the input layer.
Let’s look at the first hidden layer.
$$ z^{[1]} = w^{[1]}x + b^{[1]} $$
So to make the matrix multiplication work, it’s easy to reach the following consequences.
- Shape-of-z1: (n_1, 1)
- Shape-of-w1: (n_1, n_x) or marked as (n_1, n_0)
- Shape-of-x: (n_x, 1) or marked as (n_0, 1)
- Shape-of-b1: (n_1, 1)
Similarly,
- Shape-of-zL: (n_L, 1)
- Shape-of-wL: (n_L, n_{L-1})
- Shape-of-bL: (n_L, 1)
And if we vectorize the input samples by stacking them horizontally, then,
- Shape-of-X: (n_x, m)
- Shape-of-ZL: (n_L, m)
- Shape-of-WL: (n_L, n_{L-1})
- Shape-of-BL: (n_L, m)
So, by checking the dimensions of the parameters, we can find out the potential mistakes in the early stage.
Author Ivan
LastMod 2019-07-07


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