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Golze, D; Benedikter, N; Iannuzzi, M; Wilhelm, J; Hutter, J. The Journal of Chemical Physics, 146 (3), 034105 (2017). Fast evaluation of solid harmonic Gaussian integrals for local resolution-of-the-identity methods and range-separated hybrid functionals. |
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Holmberg, N; Laasonen, K. Journal of Chemical Theory and Computation, 13 (2), (2017). Efficient Constrained Density Functional Theory Implementation for Simulation of Condensed Phase Electron Transfer Reactions. |
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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. |
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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. |
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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. |
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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. |
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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. |
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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. |
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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. |
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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. |
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Mavros, MG; Van Voorhis, T. The Journal of Chemical Physics, 143 (23), (2015). Communication: CDFT-CI couplings can be unreliable when there is fractional charge transfer. |
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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. |
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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. |
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