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A shadow molecular dynamics scheme for flexible charge models is presented, where the shadow Born-Oppenheimer potential is derived from a coarse-grained approximation of range-separated density functional theory.
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Modeling induced polarization with classical drude oscillators: Theory and molecular dynamics simulation algorithm
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Prediction errors of molecular machine learning models lower than hybrid DFT error
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J. S. Smith, B. T. Nebgen, R. Zubatyuk, N. Lubbers, C. Devereux, Kipton Barros, S. Tretiak, O. Isayev, and A. E. Roitberg · 2017
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A. M. N. Niklasson · 2017
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Accurate classical polarization solution with no self-consistent field iterations
A. Albaugh, Anders M. N. Niklasson, and T. Head-Gordon · 2017
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Numerical optimization of density functional tight binding models: Application to molecules containing carbon, hydrogen, nitrogen, and oxygen
A. Krishnapryian, P. Yang, A. M. N. Niklasson, and M. J. Cawkwell · 2017
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Curvy-steps approach to constraint-free extended-Lagrangian ab initio molecular dynamics, using atom-centered basis functions: Convergence toward Born-Oppenheimer trajectories
J.M̃. Herbert and M. Head-Gordon · 2004
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F. Lambert, J. Clerouin, and S. Mazevet · 2006
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Generalized neural-network representation of high-dimensional potential-energy surfaces
Jörg Behler and Michele Parrinello · 2007
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Time-reversible ab initio molecular dynamics
Anders M. N. Niklasson, C. J. Tymczak, and M. Challacombe · 2007
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Molecular dynamics and the accuracy of numerically computed averages
Stephen D. Bond and Benedict J. Leimkuhler · 2007
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A New View of Automatic Relevance Determination
David Wipf and Srikantan Nagarajan · 2007
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Extended Born-Oppenheimer molecular dynamics
Anders M. N. Niklasson · 2008
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Performance of extended Lagrangian schemes for molecular dynamics simulations with classical polarizable force fields and density functional theory
V. Vitale, J. Dziezic, A. Albaugh, A.M.N. Niklasson, T. J. Head-Gordon, and C-K Skylaris · 2017
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Machine learning prediction errors better than dft accuracy
F. A. Faber, L. Hutchison, B. Huang, J. Gilmer, S. S. Schoenholz, G. E. Dahl, O. Vinyals, S. Kearnes, P. F. Riley, and O. Anatole von Lilienfeld · 2017
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K. T. Schütt, F. Arbabzadah, S. Chmiela, K. R. Müller, and A. Tkatchenko · 2017
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Hierarchical modeling of molecular energies using a deep neural network
Nicholas Lubbers, Justin S Smith, and Kipton Barros · 2018
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Deep potential: A general representation of a many-body potential energy surface
Jiequn Han, Linfeng Zhang, Roberto Car, and Weinan E · 2018
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Higher-Order extended lagrangian Born–Oppenheimer molecular dynamics for classical polarizable models
Alex Albaugh, Teresa Head-Gordon, and Anders M N Niklasson · 2018
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Density functional tight binding calculations for the simulation of shocked nitromethane with LATTE-LAMMPS
Romain Perriot, Christian F A Negre, Shawn D McGrane, and Marc J Cawkwell · 2018
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Atomic cluster expansion for accurate and transferable interatomic potentials
Ralf Drautz · 2019
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Polarizable force fields for biomolecular simulations: Recent advances and applications
Zhifeng Jing, Chengwen Liu, Sara Y Cheng, Rui Qi, Brandon D Walker, Jean-Philip Piquemal, and Pengyu Ren · 2019
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Inertial extended-lagrangian scheme for solving charge equilibration models
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