Extended Lagrangian Born–Oppenheimer molecular dynamics for orbital-free density-functional theory and polarizable charge equilibration models von Niklasson, Anders M. N.

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Extended Lagrangian Born–Oppenheimer molecular dynamics using a Krylov subspace approximation von Niklasson, Anders M. N.

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Next generation extended Lagrangian first principles molecular dynamics von Niklasson, Anders M. N.

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Energy conserving, linear scaling Born-Oppenheimer molecular dynamics von Cawkwell, M J, Niklasson, Anders M N

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Extended Lagrangian Born–Oppenheimer molecular dynamics: from density functional theory to charge relaxation models von Niklasson, Anders M. N.

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Generalized extended Lagrangian Born-Oppenheimer molecular dynamics von Niklasson, Anders M N, Cawkwell, Marc J

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Accurate Classical Polarization Solution with No Self-Consistent Field Iterations von Albaugh, Alex, Niklasson, Anders M. N, Head-Gordon, Teresa

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Graphics Processing Unit-Accelerated Semiempirical Born Oppenheimer Molecular Dynamics Using PyTorch von Zhou, Guoqing, Nebgen, Ben, Lubbers, Nicholas, Malone, Walter, Niklasson, Anders M. N, Tretiak, Sergei

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Susceptibility formulation of density matrix perturbation theory von Niklasson, Anders M. N., Habib, Adela, Finkelstein, Joshua D., Rubensson, Emanuel H.

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Graph-based quantum response theory and shadow Born–Oppenheimer molecular dynamics von Negre, Christian F. A., Wall, Michael E., Niklasson, Anders M. N.

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Quantum-Based Molecular Dynamics Simulations Using Tensor Cores von Finkelstein, Joshua, Smith, Justin S, Mniszewski, Susan M, Barros, Kipton, Negre, Christian F. A, Rubensson, Emanuel H, Niklasson, Anders M. N

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Shadow energy functionals and potentials in Born–Oppenheimer molecular dynamics von Niklasson, Anders M. N., Negre, Christian F. A.

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Numerical Optimization of Density Functional Tight Binding Models: Application to Molecules Containing Carbon, Hydrogen, Nitrogen, and Oxygen von Krishnapriyan, A, Yang, P, Niklasson, A. M. N, Cawkwell, M. J

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Higher-Order Extended Lagrangian Born–Oppenheimer Molecular Dynamics for Classical Polarizable Models von Albaugh, Alex, Head-Gordon, Teresa, Niklasson, Anders M. N

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First principles molecular dynamics without self-consistent field optimization von Souvatzis, Petros, Niklasson, Anders M N

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Mixed Precision Fermi-Operator Expansion on Tensor Cores from a Machine Learning Perspective von Finkelstein, Joshua, Smith, Justin S, Mniszewski, Susan M, Barros, Kipton, Negre, Christian F. A, Rubensson, Emanuel H, Niklasson, Anders M. N

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Graph-based linear scaling electronic structure theory von Niklasson, Anders M. N., Mniszewski, Susan M., Negre, Christian F. A., Cawkwell, Marc J., Swart, Pieter J., Mohd-Yusof, Jamal, Germann, Timothy C., Wall, Michael E., Bock, Nicolas, Rubensson, Emanuel H., Djidjev, Hristo

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Performance of extended Lagrangian schemes for molecular dynamics simulations with classical polarizable force fields and density functional theory von Vitale, Valerio, Dziedzic, Jacek, Albaugh, Alex, Niklasson, Anders M. N., Head-Gordon, Teresa, Skylaris, Chris-Kriton

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Extended Lagrangian Born-Oppenheimer molecular dynamics simulations of the shock-induced chemistry of phenylacetylene von Cawkwell, M J, Niklasson, Anders M N, Dattelbaum, Dana M

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Extended Lagrangian Density Functional Tight-Binding Molecular Dynamics for Molecules and Solids von Aradi, Bálint, Niklasson, Anders M. N, Frauenheim, Thomas

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