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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).
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Holmberg2017
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Futera2017
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Papior2017
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Yin2017
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Goerigk2017
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Andermatt2016
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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
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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
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Heinecke2016
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Schiffmann2015
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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
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Mavros2015
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Thomas, Martin; Brehm, Martin; Kirchner, Barbara. Voronoi dipole moments for the simulation of bulk phase vibrational spectra. Physical Chemistry Chemical Physics, 17 (5), (2015).
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Luber2014
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Merlot2014
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Borstnik2014
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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
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Marek2014
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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).
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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).
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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).
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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).
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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).
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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).
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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).
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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).
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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).
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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).
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Ceriotti, M; Bussi, G; Parrinello, M. Nuclear Quantum Effects in Solids Using a Colored-Noise Thermostat. PHYSICAL REVIEW LETTERS, 103 (3), 030603 (2009).
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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).
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Ceriotti, M; Bussi, G; Parrinello, M. Langevin equation with colored noise for constant-temperature molecular dynamics simulations. PHYSICAL REVIEW LETTERS, 102 (2), 020601 (2009).
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