Bibliography
Bussy2023
Bussy, Augustin; Schuett, Ole; Hutter, Juerg. Sparse tensor based nuclear gradients for periodic Hartree-Fock and low-scaling correlated wave function methods in the CP2K software package: A massively parallel and GPU accelerated implementation.. J. Chem. Phys., 158 (16), (2023).
Belleflamme2023
Belleflamme, Fabian; Hehn, Anna; Iannuzzi, Marcella; Hutter, Juerg. A variational formulation of the Harris functional as a correction to approximate Kohn–Sham density functional theory. The Journal of Chemical Physics, 158, 054111 (2023).
Musaelian2023
Musaelian, A; Batzner, S; Johansson, A; Sun, L; Owen, CJ; Kornbluth, M; Kozinsky, B. Learning local equivariant representations for large-scale atomistic dynamics. Nature Communications, 14, 579 (2023).
Graml2023
Graml, Maximilian; Zollner, Klaus; Hernangómez-Pérez, Daniel; Faria Junior, Paulo Eduardo; Wilhelm, Jan. Low-scaling GW algorithm applied to twisted transition-metal dichalcogenide heterobilayers. arXiv, 2306.16066 (2023).
Batzner2022
Batzner, S; Musaelian, A; Sun, L; Geiger, M; Mailoa, JP; Kornbluth, M; Molinari, N; Smidt, TE; Kozinsky, B. E(3)-equivariant graph neural networks for data-efficient and accurate interatomic potentials. Nature Communications, 13, 2453 (2022).
Ditler2022
Ditler, Edward; Zimmermann, Tomas; Kumar, Chandan; Luber, Sandra. Implementation of Nuclear Velocity Perturbation and Magnetic Field Perturbation Theory in CP2K and Their Application to Vibrational Circular Dichroism. The Journal of Chemical Theory and Computation, 18, 2448-2461 (2022).
Mattiat2022
Mattiat, Johann; Luber, Sandra. Comparison of Length, Velocity, and Symmetric Gauges for the Calculation of Absorption and Electric Circular Dichroism Spectra with Real-Time Time-Dependent Density Functional Theory. The Journal of Chemical Theory and Computation, 18, 5513-5526 (2022).
Wilhelm2021
Wilhelm, J; Seewald, P; Golze, D. Low-Scaling GW with Benchmark Accuracy and Application to Phosphorene Nanosheets. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 9, 1662-1677 (2021).
Clabaut2021
Clabaut, P. Ph.D. Solvation and adsorptions at the solid/water interface : Developments and applications. , None, (2021).
Bussy2021
Bussy, Augustin; Hutter, Juerg. Efficient and low-scaling linear-response time-dependent density functional theory implementation for core-level spectroscopy of large and periodic systems. Phys. Chem. Chem. Phys., 23 (8), 4736-4746 (2021).
Bussy2021b
Bussy, Augustin; Hutter, Juerg. First-principles correction scheme for linear-response time-dependent density functional theory calculations of core electronic states. J. Chem. Phys., 155 (3), (2021).
Brehm2021
Brehm, Martin; Thomas, Martin. Optimized Atomic Partial Charges and Radii Defined by Radical Voronoi Tessellation of Bulk Phase Simulations. Molecules, 26 (7), (2021).
Ditler2021
Ditler, Edward; Kumar, Chandan; Luber, Sandra. Analytic calculation and analysis of atomic polar tensors for molecules and materials using the Gaussian and plane waves approach. The Journal of Chemical Physics, 154, 104121 (2021).
Rengaraj2020
Rengaraj, V; Lass, M; Plessl, C; Kuhne, TD. Accurate Sampling with Noisy Forces from Approximate Computing. COMPUTATION, 8 (2), 39 (2020).
Schran2020
Schran, C; Behler, J; Marx, D. Automated Fitting of Neural Network Potentials at Coupled Cluster Accuracy: Protonated Water Clusters as Testing Ground. Journal of Chemical Theory and Computation, 16 (1), (2020).
Schran2020b
Schran, C; Brezina, K; Marsalek, O. Committee neural network potentials control generalization errors and enable active learning. JOURNAL OF CHEMICAL PHYSICS, 153 (10), (2020).
Clabaut2020
Clabaut, P; Fleurat-Lessard, P; Michel, C; Steinmann, SN. Ten Facets, One Force Field: The GAL19 Force Field for Water-Noble Metal Interfaces. Journal of Chemical Theory and Computation, None, (2020).
Kuehne2020
Kuehne,Thomas D.; Iannuzzi,Marcella; Del Ben,Mauro; Rybkin,Vladimir V.; Seewald,Patrick; Stein,Frederick; Laino,Teodoro; Khaliullin,Rustam Z.; Schuett,Ole; Schiffmann,Florian; Golze,Dorothea; Wilhelm,Jan; Chulkov,Sergey; Bani-Hashemian,Mohammad Hossein; Weber,Valery; Borstnik,Urban; Taillefumier,Mathieu; Jakobovits,Alice Shoshana; Lazzaro,Alfio; Pabst,Hans; Mueller,Tiziano; Schade,Robert; Guidon,Manuel; Andermatt,Samuel; Holmberg,Nico; Schenter,Gregory K.; Hehn,Anna; Bussy,Augustin; Belleflamme,Fabian; Tabacchi,Gloria; Gloess,Andreas; Lass,Michael; Bethune,Iain; Mundy,Christopher J.; Plessl,Christian; Watkins,Matt; VandeVondele,Joost; Krack,Matthias; Hutter,Juerg. CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations. The Journal of Chemical Physics, 152 (19), (2020).
Brehm2020
Brehm, Martin; Thomas, Martin; Gehrke, Sascha; Kirchner, Barbara. TRAVIS - A free analyzer for trajectories from molecular simulation. The Journal of Chemical Physics, 152 (16), (2020).
Eriksen2020
Eriksen, JJ. Mean-Field density matrix decompositions. The Journal of Chemical Physics, 153, 214109 (2020).
Staub2019
Staub, R; Iannuzzi, M; Khaliullin, RZ; Steinmann, SN. Energy Decomposition Analysis for Metal Surface-Adsorbate Interactions by Block Localized Wave Functions. Journal of Chemical Theory and Computation, 15, (2019).
Mattiat2019
Mattiat, Johann; Luber, Sandra. Vibrational (resonance) Raman optical activity with real time time dependent density functional theory. The Journal of Chemical Physics, 151, 234110 (2019).
Richters2018
Richters, D; Lass, M; Walther, A; Plessl, C; Kuehne, T D. A General Algorithm to Calculate the Inverse Principal p-th Root of Symmetric Positive Definite Matrices. Communications in Computational Physics, 25 (2), 564-585 (2018).
Scheiber2018
Scheiber, H; Shi, Y; Khaliullin, RZ. Compact orbitals enable low-cost linear-scaling ab initio molecular dynamics for weakly-interacting systems. The Journal of Chemical Physics, 148, 231103 (2018).
Wilhelm2018
Wilhelm, J; Golze, D; Talirz, L; Hutter, J; Pignedoli, CA. Toward GW calculations on thousands of atoms. JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 9, 306-312 (2018).
Lehtola2018
Lehtola, S; Steigemann, C; Oliveira, MJT; Marques, MAL. Recent developments in libxc - A comprehensive library of functionals for density functional theory. SoftwareX, 7, 1-5 (2018).
Barca2018
Barca, GMJ; Gilbert, ATB; Gill, PMW. Simple models for difficult electronic excitations. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 14, 1501-1509 (2018).
Schuett2018
Schuett, O; VandeVondele, J. Machine Learning Adaptive Basis Sets for Efficient Large Scale Density Functional Theory Simulation. Journal of Chemical Theory and Computation, 14, (2018).
Holmberg2018
Holmberg, Nico; Laasonen, Kari. Diabatic model for electrochemical hydrogen evolution based on constrained DFT configuration interaction. The Journal of Chemical Physics, 149 (10), 104702 (2018).
Togo2018
Togo, Atsushi; Tanaka, Isao. Spglib : a software library for crystal symmetry search. arXiv, 1808.01590 (2018).
Lass2018
Lass, M; Mohr, S; Wiebeler, H; Kuehne, TD; Plessl, C. A Massively Parallel Algorithm for the Approximate Calculation of Inverse P-Th Roots of Large Sparse Matrices. Proceedings of the Platform for Advanced Scientific Computing (PASC) Conference, (2018).
Brehm2018
Brehm, Martin; Thomas, Martin. An Efficient Lossless Compression Algorithm for Trajectories of Atom Positions and Volumetric Data. Journal of Chemical Information and Modeling, 58 (10), (2018).
Golze2017b
Golze, D; Iannuzzi, M; Hutter, J. Local Fitting of the Kohn-Sham Density in a Gaussian and Plane Waves Scheme for Large-Scale Density Functional Theory Simulations. Journal of Chemical Theory and Computation, 13 (5), 2202-2214 (2017).
Wilhelm2017
Wilhelm, J; Hutter, J. Periodic GW calculations in the Gaussian and plane-waves scheme. PHYSICAL REVIEW B, 95, 235123 (2017).
Golze2017
Golze, D; Benedikter, N; Iannuzzi, M; Wilhelm, J; Hutter, J. Fast evaluation of solid harmonic Gaussian integrals for local resolution-of-the-identity methods and range-separated hybrid functionals. The Journal of Chemical Physics, 146 (3), 034105 (2017).
Grimme2017
Grimme, S; Bannwarth, C; Shushkov, P. A Robust and Accurate Tight-Binding Quantum Chemical Method for Structures, Vibrational Frequencies, and Noncovalent Interactions of Large Molecular Systems Parametrized for All spd-Block Elements (Z = 1-86). Journal of Chemical Theory and Computation, 13, 1989 (2017).
Holmberg2017
Holmberg, N; Laasonen, K. Efficient Constrained Density Functional Theory Implementation for Simulation of Condensed Phase Electron Transfer Reactions. Journal of Chemical Theory and Computation, 13 (2), (2017).
Stoychev2017
Stoychev, Georgi L.; Auer, Alexander A.; Neese, Frank. Automatic Generation of Auxiliary Basis Sets. Journal of Chemical Theory and Computation, 13 (2), 554-562 (2017).
Futera2017
Futera, Zdenek; Blumberger, Jochen. Electronic Couplings for Charge Transfer across Molecule/Metal and Molecule/Semiconductor Interfaces: Performance of the Projector Operator-Based Diabatization Approach. Journal Physical Chemistry C, 121 (36), 19677-19689 (2017).
Papior2017
Papior, N; Lorente, N; Frederiksen, T; Garcia, A; Brandbyge, M. Improvements on non-equilibrium and transport Green function techniques. COMPUTER PHYSICS COMMUNICATIONS, 212, 8-24 (2017).
Yin2017
Yin, Wen-Jin; Krack, Matthias; Li, Xibo; Chen, Li-Zhen; Liu, Li-Min. Periodic continuum solvation model integrated with first-principles calculations for solid surfaces. Prog. Nat. Sci., 27 (2), 283-288 (2017).
Goerigk2017
Goerigk, Lars; Hansen, Andreas; Bauer, Christoph; Ehrlich, Stephan; Najibi, Asim; Grimme, Stefan. A look at the density functional theory zoo with the advanced GMTKN55 database for general main group thermochemistry, kinetics and noncovalent interactions. , 19 (48), (2017).
Andermatt2016
Andermatt, S; Cha, J; Schiffmann, F; VandeVondele, J. Combining Linear-Scaling DFT with Subsystem DFT in Born Oppenheimer and Ehrenfest Molecular Dynamics Simulations: From Molecules to a Virus in Solution. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 12 (7), 3214-3227 (2016).
Rybkin2016
Rybkin, VV; VandeVondele, J. Spin-Unrestricted Second-Order Moller-Plesset (MP2) Forces for the Condensed Phase: From Molecular Radicals to F-Centers in Solids. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 12 (5), 2214-2223 (2016).
Kapil2016
Kapil, V; VandeVondele, J; Ceriotti, M. 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. JOURNAL OF CHEMICAL PHYSICS, 144 (5), 054111 (2016).
Wilhelm2016
Wilhelm, J; Del Ben, M; Hutter, J. GW in the Gaussian and plane waves scheme with application to linear acenes. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 12, 3623-3635 (2016).
Wilhelm2016b
Wilhelm, J; Seewald, P; Del Ben, M; Hutter, J. Large-Scale Cubic-Scaling Random Phase Approximation Correlation. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 12, 5851-5859 (2016).
BaniHashemian2016
Bani-Hashemian, MH; Bruck, S; Luisier, M; VandeVondele, J. A generalized Poisson solver for first-principles device simulations. JOURNAL OF CHEMICAL PHYSICS, 144 (4), 044113 (2016).
Zhu2016
Zhu, L; Amsler, M; Fuhrer, T; Schaefer, B; Faraji, S; Rostami, S; Ghasemi, SA; Sadeghi, A; Grauzinyte, M; Wolverton, C; Goedecker, S. A fingerprint based metric for measuring similarities of crystalline structures. JOURNAL OF CHEMICAL PHYSICS, 144 (3), 034203 (2016).
Grimme2016
Grimme, S; Bannwarth, C. Ultra-fast computation of electronic spectra for large systems by tight-binding based simplified Tamm-Dancoff approximation (sTDA-xTB). The Journal of Chemical Physics, 145, 054103 (2016).
Schuett2016
Schuett, Ole; Messmer, Peter; Hutter, Juerg; VandeVondele, Joost. GPU-Accelerated Sparse Matrix-Matrix Multiplication for Linear Scaling Density Functional Theory. Electronic Structure Calculations on Graphics Processing Units, John Wiley & Sons, Ltd, 173-190 (2016).
Brieuc2016
Brieuc, F; Dammak, H; Hayoun, M. Quantum thermal Bath for Path Integral Molecular Dynamics Simulation. Journal of Chemical Theory and Computation, 12, (2016).
Heinecke2016
Heinecke, A; Henry, G; Hutchinson, M; Pabst, H. LIBXSMM: Accelerating Small Matrix Multiplications by Runtime Code Generation. Proceedings of Intl. Supercomputing Conference, 981-991 (2016).
DelBen2015b
Del Ben, M; Hutter, J; VandeVondele, J. Forces and stress in second order Moller-Plesset perturbation theory for condensed phase systems within the resolution-of-identity Gaussian and plane waves approach. JOURNAL OF CHEMICAL PHYSICS, 143 (10), 102803 (2015).
Schiffmann2015
Schiffmann, F; VandeVondele, J. Efficient preconditioning of the electronic structure problem in large scale ab initio molecular dynamics simulations. JOURNAL OF CHEMICAL PHYSICS, 142 (24), 244117 (2015).
Golze2015
Golze, D; Hutter, J; Iannuzzi, M. Wetting of water on hexagonal boron nitride@Rh(111): a QM/MM model based on atomic charges derived for nano-structured substrates. Physical Chemistry Chemical Physics, 17 (22), 14307-14316 (2015).
DelBen2015
Del Ben, M; Schuett, O; Wentz, T; Messmer, P; Hutter, J; VandeVondele, J. Enabling simulation at the fifth rung of DFT: Large scale RPA calculations with excellent time to solution. COMPUTER PHYSICS COMMUNICATIONS, 187, 120-129 (2015).
Mavros2015
Mavros, MG; Van Voorhis, T. Communication: CDFT-CI couplings can be unreliable when there is fractional charge transfer. The Journal of Chemical Physics, 143 (23), (2015).
VanVoorhis2015
VanVoorhis, T; Welborn, M; Chen, J; Wang, L. Why many semiempirical molecular orbital fail for liquid water and how to fix them. Journal of Computational Chemistry, 36 (12), (2015).
Thomas2015
Thomas, Martin; Brehm, Martin; Kirchner, Barbara. Voronoi dipole moments for the simulation of bulk phase vibrational spectra. Physical Chemistry Chemical Physics, 17 (5), (2015).
Xiao2014
Xiao, P, Wu, Q, Henkelman, G. Basin constrained k-dimer method for saddle point finding. JOURNAL OF CHEMICAL PHYSICS, 141 (16), 164111 (2014).
Luber2014
Luber, S; Iannuzzi, M; Hutter, J. Raman spectra from ab initio molecular dynamics and its application to liquid S-methyloxirane. JOURNAL OF CHEMICAL PHYSICS, 141 (9), 094503 (2014).
Merlot2014
Merlot, P; Izsak, R; Borgo, A; Kjaergaard, T; Helgaker, T; Reine, S. Charge-constrained auxiliary-density-matrix methods for the Hartree-Fock exchange contribution. JOURNAL OF CHEMICAL PHYSICS, 141 (9), 094104 (2014).
Borstnik2014
Borstnik, U; VandeVondele, J; Weber, V; Hutter, J. Sparse matrix multiplication: The distributed block-compressed sparse row library. PARALLEL COMPUTING, 40 (5-6), 47-58 (2014).
Walewski2014
Walewski, L; Forbert, H; Marx, D. Reactive path integral quantum simulations of molecules solvated in superfluid helium. COMPUTER PHYSICS COMMUNICATIONS, 185 (3), 884-899 (2014).
Rubensson2014
Rubensson, E.; Niklasson, A.. Interior Eigenvalues from Density Matrix Expansions in Quantum Mechanical Molecular Dynamics. SIAM Journal on Scientific Computing, 36 (2), B147-B170 (2014).
Ceriotti2014
Ceriotti, M; More, J; Manolopoulos, DE. i-PI: A Python interface for ab initio path integral molecular dynamics simulations. COMPUTER PHYSICS COMMUNICATIONS, 185 (3), 1019-1026 (2014).
Schonherr2014
Schonherr, M; Slater, B; Hutter, J; VandeVondele, J. Dielectric Properties of Water Ice, the Ice Ih/XI Phase Transition, and an Assessment of Density Functional Theory. JOURNAL OF PHYSICAL CHEMISTRY B, 118 (2), 590-596 (2014).
Hutter2014
Hutter, J; Iannuzzi, M; Schiffmann, F; VandeVondele, J. CP2K: atomistic simulations of condensed matter systems. WIREs Comput Mol Sci., 4 (1), 15-25 (2014).
QUIP2014
QUIP. libAtoms/QUIP libraries from http://www.libatoms.org, please cite web site and references for appropriate potential invoked. web site, (2014).
Bruck2014
Bruck, S; Calderara, M; Bani-Hashemian, MH; VandeVondele, J; Luisier, M. Towards ab-initio simulations of nanowire field-effect transistors. 2014 INTERNATIONAL WORKSHOP ON COMPUTATIONAL ELECTRONICS (IWCE), (2014).
Marek2014
Marek, A; Blum, V; Johanni, R; Havu, V; Lang, B; Auckenthaler, T; Heinecke, A; Bungartz, H; Lederer, H. The ELPA library: scalable parallel eigenvalue solutions for electronic structure theory and computational science. Journal of Physics: Condensed Matter, 26 (21), (2014).
Golze2013
Golze, D; Iannuzzi, M; Nguyen, M-T; Passerone, D; Hutter, J. Simulation of Adsorption Processes at Metallic Interfaces: An Image Charge Augmented QM/MM Approach. Journal of Chemical Theory and Computation, 9 (11), 5086-5097 (2013).
Bates2013
Bates, JE. Communication: Random phase approximation renormalized many-body perturbation theory. JOURNAL OF CHEMICAL PHYSICS, 139 (17), 171103 (2013).
Khaliullin2013
Khaliullin, RZ; VandeVondele, J; Hutter, J. Efficient Linear-Scaling Density Functional Theory for Molecular Systems. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 9 (10), 4421-4427 (2013).
Lin2013
Lin, Lin; Chen, Mohan; Yang, Chao; He, Lixin. Accelerating atomic orbital-based electronic structure calculation via pole expansion and selected inversion. JOURNAL OF PHYSICS-CONDENSED MATTER, 25 (29), 295501 (2013).
DelBen2013
Del Ben, M; Hutter, J; VandeVondele, J. Electron Correlation in the Condensed Phase from a Resolution of Identity Approach Based on the Gaussian and Plane Waves Scheme. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 9 (6), 2654-2671 (2013).
Tran2013
Tran, F; Hutter, J. Nonlocal van der Waals functionals: The case of rare-gas dimers and solids. JOURNAL OF CHEMICAL PHYSICS, 138 (20), 204103 (2013).
Sabatini2013
Sabatini, R; Gorni, T; de Gironcoli, S. Nonlocal van der Waals density functional made simple and efficient. Phys. Rev. B, 87 (4), 041108(R) (2013).
Grimme2013
Grimme, S. A simplified Tamm-Dancoff density functional approach for the electronic excitation spectra of very large molecules. The Journal of Chemical Physics, 138, 244104 (2013).
Ren2013
Ren,Xinguo; Rinke,Patrick; Scuseria,Gustavo; Scheffler,Matthias. Renormalized second-order perturbation theory for the electron correlation energy: Concept, implementation, and benchmarks. PHYSICAL REVIEW B, 88 (3), 035120 (2013).
KniziaGerald2013
Knizia Gerald. Intrinsic Atomic Orbitals: An Unbiased Bridge between Quantum Theory and Chemical Concepts. Journal of Chemical Theory and Computation, 9, 4834-4843 (2013).
DelBen2012
Del Ben, M; Hutter, J; VandeVondele, J. Second-Order Moller-Plesset Perturbation Theory in the Condensed Phase: An Efficient and Massively Parallel Gaussian and Plane Waves Approach. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 8 (11), 4177-4188 (2012).
Marques2012
Marques, MAL; Oliveira, MJT; Burnus, T. LIBXC: A library of exchange and correlation functionals for density functional theory. COMPUTER PHYSICS COMMUNICATIONS, 183 (10), 2272-2281 (2012).
VandeVondele2012
VandeVondele, J; Borstnik, U; Hutter, J. Linear Scaling Self-Consistent Field Calculations with Millions of Atoms in the Condensed Phase. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 8 (10), 3565-3573 (2012).
Devynck2012
Devynck, F; Iannuzzi, M; Krack, M. Frenkel pair recombinations in UO2: Importance of explicit description of polarizability in core-shell molecular dynamics simulations. Phys. Rev. B, 85 (18), (2012).
Andreussi2012
Andreussi, O; Dabo, I; Marzari, N. Revised self-consistent continuum solvation in electronic-structure calculations. J. Chem. Phys., 136 (6), 064102 (2012).
Ceriotti2012
Ceriotti, M; Manolopoulos, D. Efficient First-Principles Calculation of the Quantum Kinetic Energy and Momentum Distribution of Nuclei. PHYSICAL REVIEW LETTERS, 109 (10), 100604 (2012).
Wellendorff2012
Wellendorff, J; Lundgaard, K; Mogelhoj, A; Petzold, V; Landis, D; Norskov, J; Bligaard, T; Jacobsen, K. Density functionals for surface science: Exchange-correlation model development with Bayesian error estimation. PHYSICAL REVIEW B, 85 (23), 235149 (2012).
Bernstein2012
Bernstein, Noam; Varnai, Csilla; Solt, Ivan; Winfield, Steven A; Payne, Mike C; Simon, Istvan; Fuxreiter, Monika; Csanyi, Gabor. QM/MM simulation of liquid water with an adaptive quantum region. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 14 (2), 646-656 (2012).
Kruse2012
Kruse,Holger; Grimme,Stefan. A geometrical correction for the inter- and intra-molecular basis set superposition error in Hartree-Fock and density functional theory calculations for large systems. The Journal of Chemical Physics, 136 (15), 154101 (2012).
Jones2011
Jones, Andrew; Leimkuhler, Ben. Adaptive stochastic methods for sampling driven molecular systems. JOURNAL OF CHEMICAL PHYSICS, 135 (8), 084125 (2011).
Grimme2011
Grimme, S; Ehrlich, S; Goerigk, L. Effect of the damping function in dispersion corrected density functional theory. JOURNAL OF COMPUTATIONAL CHEMISTRY, 32, 1456 (2011).
Behler2011
Behler, J. Atom-centered symmetry functions for constructing high-dimensional neural network potentials. JOURNAL OF CHEMICAL PHYSICS, 134 (7), (2011).
Huang2011
Huang, C; Pavone, M; Carter, EA. Quantum mechanical embedding theory based on a unique embedding potential. Journal of Chemical Physics, 134, 154110 (2011).
Ren2011
Ren,Xinguo; Tkatchenko,Aleksandre; Rinke,Patrick; Scheffler,Matthias. Beyond the Random-Phase Approximation for the Electron Correlation Energy: The Importance of Single Excitations. PHYSICAL REVIEW LETTERS, 106 (15), 153003 (2011).
Limpanuparb2011
Limpanuparb, Taweetham; Gill, Peter M. W.. Resolutions of the Coulomb Operator: V. The Long-Range Ewald Operator. Journal of Chemical Theory and Computation, 7 (8), (2011).
Guidon2010
Guidon, M; Hutter, J; VandeVondele, J. Auxiliary Density Matrix Methods for Hartree-Fock Exchange Calculations. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 6 (8), 2348-2364 (2010).
Grimme2010
Grimme, S; Antony, J; Ehrlich, S; Krieg, H. A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu. JOURNAL OF CHEMICAL PHYSICS, 132 (15), 154104 (2010).
Ceriotti2010
Ceriotti, M; Parrinello, M; Markland, T; Manolopoulos, D. Efficient stochastic thermostatting of path integral molecular dynamics. JOURNAL OF CHEMICAL PHYSICS, 133 (12), 124104 (2010).
Guidon2009
Guidon, M; Hutter, J; VandeVondele, J. Robust Periodic Hartree-Fock Exchange for Large-Scale Simulations Using Gaussian Basis Sets. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 5 (11), 3010-3021 (2009).
Rayson2009
Rayson, M. J.; Briddon, P. R.. Highly efficient method for Kohn-Sham density functional calculations of 500-10 000 atom systems. PHYSICAL REVIEW B, 80 (20), 205104 (2009).
Campana2009
Campana, C; Mussard, B; Woo, T K. Electrostatic Potential Derived Atomic Charges for Periodic Systems Using a Modified Error Functional. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 5 (10), 2866 (2009).
Kikuchi2009
Kikuchi, Y; Imamura, Y; Nakai, H. One-Body Energy Decomposition Schemes Revisited: Assessment of Mulliken-, Grid-, and Conventional Energy Density Analyses. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 109 (11), 2464-2473 (2009).
Lin2009
Lin, L; Lu, JF; Ying, LX; Car, R; E, WN. FAST ALGORITHM FOR EXTRACTING THE DIAGONAL OF THE INVERSE MATRIX WITH APPLICATION TO THE ELECTRONIC STRUCTURE ANALYSIS OF METALLIC SYSTEMS. COMMUNICATIONS IN MATHEMATICAL SCIENCES, 7 (3), 755-777 (2009).
RomanPerez2009
Roman-Perez, G; Soler, JM. Efficient Implementation of a van der Waals Density Functional: Application to Double-Wall Carbon Nanotubes. Phys. Rev. Lett., 103 (9), 096102 (2009).
Ceriotti2009b
Ceriotti, M; Bussi, G; Parrinello, M. Nuclear Quantum Effects in Solids Using a Colored-Noise Thermostat. PHYSICAL REVIEW LETTERS, 103 (3), 030603 (2009).
Weber2009
Weber, V; Iannuzzi, M; Giani, S; Hutter, J; Declerck, R; Waroduier, M. Magnetic Linear Response Properties Calculations with the Gaussian and Augmanted-Plane-Wave Method. THE JOURNAL OF CHEMICAL PHYSICS, 131 (1), 014106 (2009).
Stengel2009
Stengel, Massimiliano; Spaldin, Nicola A.; Vanderbilt, David. Ab initio molecular dynamics in a finite homogeneous electric field Electric displacement as the fundamental variable in electronic-structure calculations. NATURE PHYSICS, 5 (4), 304-308 (2009).
Bernstein2009
Bernstein, N; Kermode, J R; Csanyi, G. Hybrid atomistic simulation methods for materials systems. REPORTS ON PROGRESS IN PHYSICS, 72 (2), 026501 (2009).
Ceriotti2009
Ceriotti, M; Bussi, G; Parrinello, M. Langevin equation with colored noise for constant-temperature molecular dynamics simulations. PHYSICAL REVIEW LETTERS, 102 (2), 020601 (2009).
Migliore2009
Migliore, A. Full-electron calculation of effective electronic couplings and. The Journal of Chemical Physics, 131 (11), (2009).
Rycroft2009
Rycroft, Chris H. VORO++: A three-dimensional Voronoi cell library in C++. Chaos: An Interdisciplinary Journal of Nonlinear Science, 19 (4), (2009).
Kantorovich2008
Kantorovich, L. Generalized Langevin equation for solids. I. Rigorous derivation and main properties. PHYSICAL REVIEW B, 78 (9), 094304 (2008).
Kantorovich2008b
Kantorovich, L; Rompotis, N. Generalized Langevin equation for solids. II. Stochastic boundary conditions for nonequilibrium molecular dynamics simulations. PHYSICAL REVIEW B, 78 (9), 094305 (2008).
Gilbert2008
Gilbert, ATB; Besley, NA; Gill, PMW. Self-consistent field calculations of excited states using the maximum overlap method (MOM). THE JOURNAL OF PHYSICAL CHEMISTRY A, 112, 13164-13171 (2008).
Laino2008
Laino, T; Hutter, J. Notes on “Ewald summation of electrostatic multipole interactions up to quadrupolar level” [J. Chem. Phys. 119, 7471 (2003)]. JOURNAL OF CHEMICAL PHYSICS, 129 (7), 074102 (2008).
Guidon2008
Guidon, M; Schiffmann, F; Hutter, J; VandeVondele, J. Ab initio molecular dynamics using hybrid density functionals. JOURNAL OF CHEMICAL PHYSICS, 128 (21), 214104 (2008).
Chang2008
Chang, DT; Schenter, GK; Garrett, BC. Self-consistent polarization neglect of diatomic differential overlap: Applications to water clusters. JOURNAL OF CHEMICAL PHYSICS, 128 (16), 164111 (2008).
Perdew2008
Perdew, JP; Ruzsinszky, A; Csonka, GI; Vydrov, OA; Scuseria, GE; Constantin, LA; Zhou, X; Burke, K. Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces. PHYSICAL REVIEW LETTERS, 100 (13), 136406-136409 (2008).
Proynov2008
Proynov, E; Gan, Z; Kong, J. Analytical representation of the Becke-Roussel exchange functional. CHEMICAL PHYSICS LETTERS, 455 (1-3), 103-109 (2008).
Weber2008
Weber, V; VandeVondele, J; Hutter, J; Niklasson, AMN. Direct energy functional minimization under orthogonality constraints. JOURNAL OF CHEMICAL PHYSICS, 128 (8), 084113 (2008).
Barducci2008
Barducci, A; Bussi, G; Parrinello, M. Well-Tempered Metadynamics: A Smoothly Converging and Tunable Free-Energy Method. PHYSICAL REVIEW LETTERS, 100 (2), 020603 (2008).
Stewart2007
Stewart, JJP. Optimization of parameters for semiempirical methods V: Modification of NDDO approximations and application to 70 elements. JOURNAL OF MOLECULAR MODELING, 13 (12), 1173-1213 (2007).
Khaliullin2008
Khaliullin, RZ; Bell, AT; Head-Gordon, M. Analysis of charge transfer effects in molecular complexes based on absolutely localized molecular orbitals. Journal of Chemical Physics, 128 (18), 184112 (2008).
VandeVondele2007
VandeVondele, J; Hutter, J. Gaussian basis sets for accurate calculations on molecular systems in gas and condensed phases. JOURNAL OF CHEMICAL PHYSICS, 127 (11), 114105 (2007).
Genovese2007
Genovese, L; Deutsch, T; Goedecker, S. Efficient and accurate three-dimensional Poisson solver for surface problems. JOURNAL OF CHEMICAL PHYSICS, 127 (5), 054704 (2007).
Hu2007
Hu, H; Lu, ZY; Elstner, M; Hermans, J; Yang, WT. Simulating water with the self-consistent-charge density functional tight binding method: From molecular clusters to the liquid state. JOURNAL OF PHYSICAL CHEMISTRY A, 111 (26), 5685-5691 (2007).
Kuhne2007
Kuhne, TD; Krack, M; Mohamed, FR; Parrinello, M. Efficient and accurate Car-Parrinello-like approach to Born-Oppenheimer molecular dynamics. PHYSICAL REVIEW LETTERS, 98 (6), 066401 (2007).
Branduardi2007
Branduardi, D; Gervasio, FL; Parrinello, M. From A to B in free energy space. JOURNAL OF CHEMICAL PHYSICS, 126 (5), 054103 (2007).
Bussi2007
Bussi, G; Donadio, D; Parrinello, M. Canonical sampling through velocity rescaling. JOURNAL OF CHEMICAL PHYSICS, 126 (1), 014101 (2007).
Iannuzzi2007
Iannuzzi, M; Hutter, J. Inner-shell spectroscopy by the Gaussian and augmented plane wave method. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 9 (13), 1599-1610 (2007).
Khaliullin2007
Khaliullin, RZ; Cobar, EA; Lochan, RC; Bell, AT; Head-Gordon, M. Unravelling the origin of intermolecular interactions using absolutely localized molecular orbitals. Journal of Physical Chemistry A, 111 (36), 8753-8765 (2007).
Behler2007
Behler, J; Parrinello, M. Generalized neural-network representation of high-dimensional potential-energy surfaces. PHYSICAL REVIEW LETTERS, 98 (14), 146401 (2007).
Kondov2007
Kondov, Ivan; Cizek, Martin; Benesch, Claudia; Wang, Haobin; Thoss, Michael. Quantum dynamics of photoinduced electron-transfer reactions in dye-semiconductor systems: First-principles description and application to coumarin 343-TiO2. Journal of Physical Chemistry C, 111 (32), 11970-11981 (2007).
HeatonBurgess2007
Heaton-Burgess, T.; Bulat, FA; Yang, WT. Optimized effective potentials in finite basis sets. PHYSICAL REVIEW LETTERS, 98 (25), 256401 (2007).
Grimme2006
Grimme, S. Semiempirical GGA-type density functional constructed with a long-range dispersion correction. JOURNAL OF COMPUTATIONAL CHEMISTRY, 27 (15), 1787-1799 (2006).
VandenEijnden2006
Vanden-Eijnden, E; Ciccotti, G. Second-order integrators for Langevin equations with holonomic constraints. CHEMICAL PHYSICS LETTERS, 429 (1-3), 310-316 (2006).
Laino2006
Laino, T; Mohamed, F; Laio, A; Parrinello, M. An efficient linear-scaling electrostatic coupling for treating periodic boundary conditions in QM/MM simulations. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2 (5), 1370-1378 (2006).
Genovese2006
Genovese, L; Deutsch, T; Neelov, A; Goedecker, S; Beylkin, G. Efficient solution of Poisson’s equation with free boundary conditions. JOURNAL OF CHEMICAL PHYSICS, 125 (7), 074105 (2006).
Vydrov2006
Vydrov, OA; Heyd, J; Krukau, AV; Scuseria, GE. Importance of short-range versus long-range Hartree-Fock exchange for the performance of hybrid density functionals. JOURNAL OF CHEMICAL PHYSICS, 125 (7), 074106 (2006).
Rocha2006
Rocha, GB; Freire, RO; Simas, AM; Stewart, JJP. RMI: A reparameterization of AM1 for H, C, N, O, P, S, F, Cl, Br, and I. JOURNAL OF COMPUTATIONAL CHEMISTRY, 27 (10), 1101-1111 (2006).
Heyd2006
Heyd, J; Scuseria, GE; Ernzerhof, M. Hybrid functionals based on a screened Coulomb potential (vol 118, pg 8207, 2003). JOURNAL OF CHEMICAL PHYSICS, 124 (21), 219906 (2006).
Iannuzzi2006
Iannuzzi, M; Kirchner, B; Hutter, J. Density functional embedding for molecular systems. CHEMICAL PHYSICS LETTERS, 421 (1-3), 16-20 (2006).
VandeVondele2006
VandeVondele, J; Iannuzzi, M; Hutter, J. Large scale condensed matter calculations using the gaussian and augmented plane waves method. Computer Simulations in Condensed Matter Systems: From Materials to Chemical Biology, Vol 1, 703, 287-314 (2006).
West2006
West, D; Estreicher, S. K.. First-Principles Calculations of Vibrational Lifetimes and Decay Channels: Hydrogen-Related Modes in Si. PHYSICAL REVIEW LETTERS, 96 (11), 115504 (2006).
Rocha2006b
Rocha, AR; Garcia-Suarez, VM; Bailey, S; Lambert, C; Ferrer, J; Sanvito, S. Spin and molecular electronics in atomically generated orbital landscapes. PHYSICAL REVIEW B, 73, 085414 (2006).
Laino2005
Laino, T; Mohamed, F; Laio, A; Parrinello, M. An efficient real space multigrid QM/MM electrostatic coupling. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 1 (6), 1176-1184 (2005).
Krack2005
Krack, M. Pseudopotentials for H to Kr optimized for gradient-corrected exchange-correlation functionals. THEORETICAL CHEMISTRY ACCOUNTS, 114 (1-3), 145-152 (2005).
Zhechkov2005
Zhechkov, L; Heine, T; Patchkovskii, S; Seifert, G; Duarte, HA. An efficient a Posteriori treatment for dispersion interaction in density-functional-based tight binding. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 1 (5), 841-847 (2005).
dAvezac2005
d’Avezac, M; Calandra, M; Mauri, F. Density functional theory description of hole-trapping in SiO2: A self-interaction-corrected approach. PHYSICAL REVIEW B, 71 (20), 205210 (2005).
VandeVondele2005
VandeVondele, J; Krack, M; Mohamed, F; Parrinello, M; Chassaing, T; Hutter, J. QUICKSTEP: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach. COMPUTER PHYSICS COMMUNICATIONS, 167 (2), 103-128 (2005).
Frigo2005
Frigo, M; Johnson, SG. The design and implementation of FFTW3. PROCEEDINGS OF THE IEEE, 93 (2), 216-231 (2005).
Iannuzzi2005
Iannuzzi, M; Chassaing, T; Wallman, T; Hutter, J. Ground and excited state density functional calculations with the Gaussian and augmented-plane-wave method. CHIMIA, 59 (7-8), 499-503 (2005).
VandeVondele2005b
VandeVondele, J; Sprik, M. A molecular dynamics study of the hydroxyl radical in solution applying self-interaction-corrected density functional methods. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 7 (7), 1363-1367 (2005).
Dion2004
Dion, M; Rydberg, H; Schroder, E; Langreth, DC; Lundqvist, BI. Van der Waals density functional for general geometries. Phys. Rev. Lett., 92 (24), 246401 (2004).
Heyd2004
Heyd, J; Scuseria, GE. Assessment and validation of a screened Coulomb hybrid density functional. JOURNAL OF CHEMICAL PHYSICS, 120 (16), 7274-7280 (2004).
Lu2004
Lu, WC; Wang, CZ; Schmidt, MW; Bytautas, L; Ho, KM; Ruedenberg, K. Molecule intrinsic minimal basis sets. I. Exact resolution of ab initio optimized molecular orbitals in terms of deformed atomic minimal-basis orbitals. JOURNAL OF CHEMICAL PHYSICS, 120 (6), 2629-2637 (2004).
Trygubenko2004
Trygubenko, SA; Wales, DJ. A doubly nudged elastic band method for finding transition states. JOURNAL OF CHEMICAL PHYSICS, 120 (5), 2082-2094 (2004).
Kolafa2004
Kolafa, J. Time-reversible always stable predictor-corrector method for molecular dynamics of polarizable molecules. JOURNAL OF COMPUTATIONAL CHEMISTRY, 25 (3), 335-342 (2004).
Goedecker2004
Goedecker, S. Minima hopping: An efficient search method for the global minimum of the potential energy surface of complex molecular systems. Journal of Chemical Physics, 120 (21), 9911-9917 (2004).
Aguado2003
Aguado, A; Madden, PA. Ewald summation of electrostatic multipole interactions up to the quadrupolar level. JOURNAL OF CHEMICAL PHYSICS, 119 (14), 7471-7483 (2003).
Tao2003
Tao, JM; Perdew, JP; Staroverov, VN; Scuseria, GE. Climbing the density functional ladder: Nonempirical meta-generalized gradient approximation designed for molecules and solids. PHYSICAL REVIEW LETTERS, 91 (14), 146401 (2003).
Hunt2003
Hunt, P; Sprik, M; Vuilleumier, R. Thermal versus electronic broadening in the density of states of liquid water. CHEMICAL PHYSICS LETTERS, 376 (1-2), 68-74 (2003).
Kunert2003
Kunert, T; Schmidt, R. Non-adiabatic quantum molecular dynamics: General formalism and case study H-2(+) in strong laser fields. EUROPEAN PHYSICAL JOURNAL D, 25 (1), (2003).
Ricci2003
Ricci, A; Ciccotti, G. Algorithms for Brownian dynamics. MOLECULAR PHYSICS, 101 (12), 1927-1931 (2003).
Niklasson2003
Niklasson, AMN; Tymczak, CJ; Challacombe, M. Trace resetting density matrix purification in O(N) self-consistent-field theory. JOURNAL OF CHEMICAL PHYSICS, 118 (19), 8611-8620 (2003).
Heyd2003
Heyd, J; Scuseria, GE; Ernzerhof, M. Hybrid functionals based on a screened Coulomb potential. JOURNAL OF CHEMICAL PHYSICS, 118 (18), 8207-8215 (2003).
Shao2003
Shao, Y; Saravanan, C; Head-Gordon, M; White, CA. Curvy steps for density matrix-based energy minimization: Application to large-scale self-consistent-field calculations. JOURNAL OF CHEMICAL PHYSICS, 118 (14), 6144-6151 (2003).
VandeVondele2003
VandeVondele, J; Hutter, J. An efficient orbital transformation method for electronic structure calculations. JOURNAL OF CHEMICAL PHYSICS, 118 (10), 4365-4369 (2003).
Minary2003
Minary, P; Martyna, GJ; Tuckerman, ME. Algorithms and novel applications based on the isokinetic ensemble. I. Biophysical and path integral molecular dynamics. JOURNAL OF CHEMICAL PHYSICS, 118 (6), 2510-2526 (2003).
Repasky2002
Repasky, MP; Chandrasekhar, J; Jorgensen, WL. PDDG/PM3 and PDDG/MNDO: Improved semiempirical methods. JOURNAL OF COMPUTATIONAL CHEMISTRY, 23 (16), 1601-1622 (2002).
Martin2003
Martin,Richard L.. Natural transition orbitals. The Journal of Chemical Physics, 118 (11), 4775-4777 (2003).
Krack2002
Krack, M; Gambirasio, A; Parrinello, M. Ab initio x-ray scattering of liquid water. JOURNAL OF CHEMICAL PHYSICS, 117 (20), 9409-9412 (2002).
Umari2002
Umari, P; Pasquarello, A. Ab initio molecular dynamics in a finite homogeneous electric field. PHYSICAL REVIEW LETTERS, 89 (15), 157602 (2002).
Souza2002
Souza, I; Iniguez, J; Vanderbilt, D. First-principles approach to insulators in finite electric fields. PHYSICAL REVIEW LETTERS, 89 (11), 117602 (2002).
E2002
E, WN; Ren, WQ; Vanden-Eijnden, E. String method for the study of rare events. PHYSICAL REVIEW B, 66 (5), 052301 (2002).
Putrino2002
Putrino, A; Parrinello, M. Anharmonic Raman Spectra in High-Pressure Ice from Ab Initio Simulations. PHYSICAL REVIEW LETTERS, 88 (17), 176401 (2002).
Fattebert2002
Fattebert, JL; Gygi, F. Density functional theory for efficient ab initio molecular dynamics simulations in solution. J. Comput. Chem., 23 (6), (2002).
Berghold2002
Berghold, G; Parrinello, M; Hutter, J. Polarized atomic orbitals for linear scaling methods. JOURNAL OF CHEMICAL PHYSICS, 116 (5), 1800-1810 (2002).
VandeVondele2002
VandeVondele, J; Rothlisberger, U. Canonical adiabatic free energy sampling (CAFES): A novel method for the exploration of free energy surfaces. JOURNAL OF PHYSICAL CHEMISTRY B, 106 (1), 203-208 (2002).
Rogers2002
Rogers, Christopher L.; Rappe, Andrew M.. Geometric formulation of quantum stress fields. PHYSICAL REVIEW B, 65, 224117 (2002).
Rogers2002b
Rogers, Christopher L.; Rappe, Andrew M.. Geometric formulation of quantum stress fields. PHYSICAL REVIEW B, 65, 224117 (2002).
Rogers2002c
Rogers, Christopher L.; Rappe, Andrew M.. Geometric formulation of quantum stress fields. PHYSICAL REVIEW B, 65, 224117 (2002).
Sebastiani2001
Sebastiani, D; Parrinello, M. A New Ab Initio Approach for NMR Chemical Shifts in Periodic Systems. THE JOURNAL OF PHYSICAL CHEMISTRY A, 105 (10), 1951-1958 (2001).
Henkelman2000
Henkelman, G; Uberuaga, BP; Jonsson, H. A climbing image nudged elastic band method for finding saddle points and minimum energy paths. JOURNAL OF CHEMICAL PHYSICS, 113 (22), 9901-9904 (2000).
Henkelman2000b
Henkelman, G; Jonsson, H. Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points. JOURNAL OF CHEMICAL PHYSICS, 113 (22), 9978-9985 (2000).
YShigeta2001
Y. Shigeta; A. M. Ferreira; V. G. Zakrzewski; J. V. Ortiz. Electron propagator calculations with Kohn–Sham reference states. International Journal of Quantum Chemistry, 85 (4-5), (2001).
Putrino2000
Putrino, A; Sebastiani, D; Parrinello, M. Generalized Variational Density Functional Perturbation Theory. JOURNAL OF CHEMICAL PHYSICS, 113 (17), 7102-7109 (2000).
Yamada2000
Yamada, K; Kurosaki, K; Uno, M; Yamanaka, S. Evaluation of thermal properties of uranium dioxide by molecular dynamics. JOURNAL OF ALLOYS AND COMPOUNDS, 307, 10-16 (2000).
Lippert1999
Lippert, G; Hutter, J; Parrinello, M. The Gaussian and augmented-plane-wave density functional method for ab initio molecular dynamics simulations. THEORETICAL CHEMISTRY ACCOUNTS, 103 (2), 124-140 (1999).
Krack2000
Krack, M; Parrinello, M. All-electron ab-initio molecular dynamics. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2 (10), 2105-2112 (2000).
Cohen2000
Cohen, Morrel H.; Frydel, Derek; Burke, Kieron; Engel, Eberhard. Total energy density as an interpretative tool. The Journal of Chemical Physics, 113, 2990 (2000).
Cohen2000b
Cohen, Morrel H.; Frydel, Derek; Burke, Kieron; Engel, Eberhard. Total energy density as an interpretative tool. The Journal of Chemical Physics, 113, 2990 (2000).
Cohen2000c
Cohen, Morrel H.; Frydel, Derek; Burke, Kieron; Engel, Eberhard. Total energy density as an interpretative tool. The Journal of Chemical Physics, 113, 2990 (2000).
Filippetti2000
Filippetti, Alessio; Fiorentini, Vincenzo. Theory and applications of the stress density. PHYSICAL REVIEW B, 61, 8433 (2000).
Henkelman1999
Henkelman, G; Jonsson, H. A dimer method for finding saddle points on high dimensional potential surfaces using only first derivatives. JOURNAL OF CHEMICAL PHYSICS, 111 (15), 7010-7022 (1999).
Martyna1999
Martyna, GJ; Tuckerman, ME. A reciprocal space based method for treating long range interactions in ab initio and force-field-based calculations in clusters. JOURNAL OF CHEMICAL PHYSICS, 110 (6), 2810-2821 (1999).
BENGTSSON1999
BENGTSSON, L. DIPOLE CORRECTION FOR SURFACE SUPERCELL CALCULATIONE. PHYSICAL REVIEW B, 59 (19), 12301-12304 (1999).
Elstner1998
Elstner, M; Porezag, D; Jungnickel, G; Elsner, J; Haugk, M; Frauenheim, T; Suhai, S; Seifert, G. Self-consistent-charge density-functional tight-binding method for simulations of complex materials properties. PHYSICAL REVIEW B, 58 (11), 7260-7268 (1998).
Hartwigsen1998
Hartwigsen, C; Goedecker, S; Hutter, J. Relativistic separable dual-space Gaussian pseudopotentials from H to Rn. PHYSICAL REVIEW B, 58 (7), 3641-3662 (1998).
Zhang1998
Zhang, YK; Yang, WT. Comment on Generalized gradient approximation made simple. PHYSICAL REVIEW LETTERS, 80 (4), 890-890 (1998).
Dudarev1998
Dudarev, SL; Botton, GA; Savrasov, SY; Humphreys, CJ; Sutton, AP. Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study. PHYSICAL REVIEW B, 57 (3), 1505-1509 (1998).
JONSSON1998
JONSSON, H; MILLS, G; JACOBSEN, K W. Nudged elastic band method for finding minimum energy paths of transitions. Classical and Quantum Dynamics in Condensed Phase Simulations, 385-404 (1998).
Lippert1997
Lippert, G; Hutter, J; Parrinello, M. A hybrid Gaussian and plane wave density functional scheme. MOLECULAR PHYSICS, 92 (3), 477-487 (1997).
Dudarev1997
Dudarev, SL; Manh, DN; Sutton, AP. Effect of Mott-Hubbard correlations on the electronic structure and structural stability of uranium dioxide. PHILOSOPHICAL MAGAZINE B, 75 (5), 613-628 (1997).
Becke1997
Becke, AD. Density-functional thermochemistry . 5. Systematic optimization of exchange-correlation functionals. JOURNAL OF CHEMICAL PHYSICS, 107 (20), (1997).
TOZER1996
TOZER, DJ; INGAMELLS, VE; HANDY, NC. EXCHANGE-CORRELATION POTENTIALS. JOURNAL OF CHEMICAL PHYSICS, 105 (20), 9200-9213 (1996).
Perdew1996
Perdew, JP; Burke, K; Ernzerhof, M. Generalized gradient approximation made simple. PHYSICAL REVIEW LETTERS, 77 (18), 3865-3868 (1996).
Goedecker1996
Goedecker, S; Teter, M; Hutter, J. Separable dual-space Gaussian pseudopotentials. PHYSICAL REVIEW B, 54 (3), 1703-1710 (1996).
Toukmaji1996
Toukmaji, AY; Board, JA. Ewald summation techniques in perspective: A survey. COMPUTER PHYSICS COMMUNICATIONS, 95 (2-3), 73-92 (1996).
Seifert1996
Seifert, G; Porezag, D; Frauenheim, T. Calculations of molecules, clusters, and solids with a simplified LCAO-DFT-LDA scheme. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 58 (2), 185-192 (1996).
ESSMANN1995
ESSMANN, U; PERERA, L; BERKOWITZ, ML; DARDEN, T; LEE, H; PEDERSEN, LG. A SMOOTH PARTICLE MESH EWALD METHOD. JOURNAL OF CHEMICAL PHYSICS, 103 (19), 8577-8593 (1995).
BLOCHL1995
BLOCHL, PE. ELECTROSTATIC DECOUPLING OF PERIODIC IMAGES OF PLANE-WAVE-EXPANDED DENSITIES AND DERIVED ATOMIC POINT CHARGES. JOURNAL OF CHEMICAL PHYSICS, 103 (17), 7422-7428 (1995).
POREZAG1995
POREZAG, D; FRAUENHEIM, T; KOHLER, T; SEIFERT, G; KASCHNER, R. CONSTRUCTION OF TIGHT-BINDING-LIKE POTENTIALS ON THE BASIS OF DENSITY-FUNCTIONAL THEORY - APPLICATION TO CARBON. PHYSICAL REVIEW B, 51 (19), 12947-12957 (1995).
SIEPMANN1995
SIEPMANN, JI; SPRIK, M. INFLUENCE OF SURFACE TOPOLOGY AND ELECTROSTATIC POTENTIAL ON WATER/ELECTRODE SYSTEMS. JOURNAL OF CHEMICAL PHYSICS, 102 (1), 511-524 (1995).
BYRD1995
BYRD, RH; LU, PH; NOCEDAL, J; ZHU, CY. A LIMITED MEMORY ALGORITHM FOR BOUND CONSTRAINED OPTIMIZATION. SIAM JOURNAL ON SCIENTIFIC COMPUTING, 16 (5), 1190-1208 (1995).
ZHAO1994
ZHAO, QS; MORRISON, RC; PARR, RG. From electron densities to Kohn-Sham kinetic energies, orbital energies, exchange-correlation potentials, and exchange-correlation energies. PHYSICAL REVIEW A, 50 (3), 2138-2142 (1994).
ORTIZ1994
ORTIZ, G; BALLONE, P. CORRELATION-ENERGY, STRUCTURE FACTOR, RADIAL-DISTRIBUTION FUNCTION, AND MOMENTUM DISTRIBUTION OF THE SPIN-POLARIZED UNIFORM ELECTRON-GAS. PHYSICAL REVIEW B, 50 (3), 1391-1405 (1994).
DARDEN1993
DARDEN, T; YORK, D; PEDERSEN, L. PARTICLE MESH EWALD - AN N.LOG(N) METHOD FOR EWALD SUMS IN LARGE SYSTEMS. JOURNAL OF CHEMICAL PHYSICS, 98 (12), 10089-10092 (1993).
Mitchell1993
Mitchell, PJ; Fincham D. Shell model simulations by adiabatic dynamics. J. Phys.: Condens. Matter, 5 (8), (1993).
Rappe1992
Rappe, AK; Casewit, CJ; Colwell, KS; Goddard, WA; Skiff, WM. UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 114 (25), 10024-10035 (1992).
TUCKERMAN1992
TUCKERMAN, M; BERNE, BJ; MARTYNA, GJ. REVERSIBLE MULTIPLE TIME SCALE MOLECULAR-DYNAMICS. JOURNAL OF CHEMICAL PHYSICS, 97 (3), 1990-2001 (1992).
THIEL1992
THIEL, W; VOITYUK, AA. EXTENSION OF THE MNDO FORMALISM TO D-ORBITALS - INTEGRAL APPROXIMATIONS AND PRELIMINARY NUMERICAL RESULTS. THEORETICA CHIMICA ACTA, 81 (6), 391-404 (1992).
BECKE1989
BECKE, AD; ROUSSEL, MR. EXCHANGE HOLES IN INHOMOGENEOUS SYSTEMS - A COORDINATE-SPACE MODEL. PHYSICAL REVIEW A, 39 (8), 3761-3767 (1989).
STEWART1989
STEWART, JJP. OPTIMIZATION OF PARAMETERS FOR SEMIEMPIRICAL METHODS .1. METHOD. JOURNAL OF COMPUTATIONAL CHEMISTRY, 10 (2), 209-220 (1989).
TERSOFF1988
TERSOFF, J. EMPIRICAL INTERATOMIC POTENTIAL FOR SILICON WITH IMPROVED ELASTIC PROPERTIES. PHYSICAL REVIEW B, 38 (14), 9902-9905 (1988).
BECKE1988
BECKE, AD. DENSITY-FUNCTIONAL EXCHANGE-ENERGY APPROXIMATION WITH CORRECT ASYMPTOTIC-BEHAVIOR. PHYSICAL REVIEW A, 38 (6), 3098-3100 (1988).
LEE1988
LEE, CT; YANG, WT; PARR, RG. DEVELOPMENT OF THE COLLE-SALVETTI CORRELATION-ENERGY FORMULA INTO A FUNCTIONAL OF THE ELECTRON-DENSITY. PHYSICAL REVIEW B, 37 (2), 785-789 (1988).
Becke1988b
Becke, AD. A multicenter numerical integration scheme for polyatomic molecules. JOURNAL OF CHEMICAL PHYSICS, 88 (4), 2547-2553 (1988).
ELBER1987
ELBER, R; KARPLUS, M. A METHOD FOR DETERMINING REACTION PATHS IN LARGE MOLECULES - APPLICATION TO MYOGLOBIN. CHEMICAL PHYSICS LETTERS, 139 (5), 375-380 (1987).
FOILES1986
FOILES, SM; BASKES, MI; DAW, MS. EMBEDDED-ATOM-METHOD FUNCTIONS FOR THE FCC METALS CU, AG, AU, NI, PD, PT, AND THEIR ALLOYS. PHYSICAL REVIEW B, 33 (12), 7983-7991 (1986).
DEWAR1985
DEWAR, MJS; ZOEBISCH, EG; HEALY, EF; STEWART, JJP. **THE DEVELOPMENT AND USE OF QUANTUM-MECHANICAL MOLECULAR-MODELS .76. AM1
A NEW GENERAL-PURPOSE QUANTUM-MECHANICAL MOLECULAR-MODEL.** JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 107 (13), 3902-3909 (1985).
Ehrhardt1985
Ehrhardt, C; Ahlrichs, R. Population analysis based on occupation numbers II. Relationship between shared electron numbers and bond energies and characterization of hypervalent contributions. Theoret. Chim. Acta, 68 (3), 231-245 (1985).
NOSE1984
NOSE, S. A UNIFIED FORMULATION OF THE CONSTANT TEMPERATURE MOLECULAR-DYNAMICS METHODS. JOURNAL OF CHEMICAL PHYSICS, 81 (1), 511-519 (1984).
NOSE1984b
NOSE, S. A MOLECULAR-DYNAMICS METHOD FOR SIMULATIONS IN THE CANONICAL ENSEMBLE. MOLECULAR PHYSICS, 52 (2), 255-268 (1984).
EVANS1983
EVANS, DJ; HOOVER, WG; FAILOR, BH; MORAN, B; LADD, AJC. NON-EQUILIBRIUM MOLECULAR-DYNAMICS VIA GAUSS PRINCIPLE OF LEAST CONSTRAINT. PHYSICAL REVIEW A, 28 (2), 1016-1021 (1983).
Stewart1982
Stewart, JJP; Csaszar, P; Pulay, P. Fast semi-empirical calculations. JOURNAL OF COMPUTATIONAL CHEMISTRY, 3 (2), 227-228 (1982).
PERDEW1981
PERDEW, JP; ZUNGER, A. SELF-INTERACTION CORRECTION TO DENSITY-FUNCTIONAL APPROXIMATIONS FOR MANY-ELECTRON SYSTEMS. PHYSICAL REVIEW B, 23 (10), 5048-5079 (1981).
VOSKO1980
VOSKO, SH; WILK, L; NUSAIR, M. ACCURATE SPIN-DEPENDENT ELECTRON LIQUID CORRELATION ENERGIES FOR LOCAL SPIN-DENSITY CALCULATIONS - A CRITICAL ANALYSIS. CANADIAN JOURNAL OF PHYSICS, 58 (8), 1200-1211 (1980).
Brelaz1979
Brelaz, D. New methods to color the vertices of a graph. COMMUNICATIONS OF THE ACM, 22 (4), 251-256 (1979).
MacDonald1978
MacDonald, AH. Comment on special points for Brillouin-zone integrations. PHYSICAL REVIEW B, 18 (10), 5897-5899 (1978).
DEWAR1977
DEWAR, MJS; THIEL, W. GROUND-STATES OF MOLECULES .38. MNDO METHOD - APPROXIMATIONS AND PARAMETERS. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 99 (15), 4899-4907 (1977).
Monkhorst1976
Monkhorst, HJ; Pack, JD. Special points for Brillouin-zone integrations. PHYSICAL REVIEW B, 13 (12), 5188-5192 (1976).
Heinzmann1976
Heinzmann, R; Ahlrichs, R. Population analysis based on occupation numbers of modified atomic orbitals (MAOs). Theoret. Chim. Acta, 42 (1), 33-45 (1976).
FUMI1964
FUMI, FG; TOSI, MP. IONIC SIZES + BORN REPULSIVE PARAMETERS IN NACL-TYPE ALKALI HALIDES .I. HUGGINS-MAYER + PAULING FORMS. JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 25 (1), 31-43 (1964).
TOSI1964
TOSI, MP; FUMI, FG. IONIC SIZES + BORN REPULSIVE PARAMETERS IN NACL-TYPE ALKALI HALIDES .2. GENERALIZED. JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 25 (1), 45-52 (1964).
Dick1958
Dick, BG; Overhauser, AW. Theory of the Dielectric Constants of Alkali Halide Crystals. Phys. Rev., 112 (1), (1958).
Ewald1921
Ewald, PP. Die Berechnung optischer und elektrostatischer Gitterpotentiale. ANNALEN DER PHYSIK, 369 (3), 253-287 (1921).