Accurate Classical Polarization Solution with No Self-Consistent Field Iterations
Albaugh, Alex, Niklasson, Anders M. N, Head-Gordon, Teresa
Published in The journal of physical chemistry letters (20.04.2017)
Published in The journal of physical chemistry letters (20.04.2017)
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Journal Article
Graphics Processing Unit-Accelerated Semiempirical Born Oppenheimer Molecular Dynamics Using PyTorch
Zhou, Guoqing, Nebgen, Ben, Lubbers, Nicholas, Malone, Walter, Niklasson, Anders M. N, Tretiak, Sergei
Published in Journal of chemical theory and computation (11.08.2020)
Published in Journal of chemical theory and computation (11.08.2020)
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Journal Article
Quantum-Based Molecular Dynamics Simulations Using Tensor Cores
Finkelstein, Joshua, Smith, Justin S, Mniszewski, Susan M, Barros, Kipton, Negre, Christian F. A, Rubensson, Emanuel H, Niklasson, Anders M. N
Published in Journal of chemical theory and computation (12.10.2021)
Published in Journal of chemical theory and computation (12.10.2021)
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Journal Article
Graph-based quantum response theory and shadow Born-Oppenheimer molecular dynamics
Negre, Christian F A, Wall, Michael E, Niklasson, Anders M N
Published in The Journal of chemical physics (21.02.2023)
Published in The Journal of chemical physics (21.02.2023)
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Journal Article
Shadow energy functionals and potentials in Born–Oppenheimer molecular dynamics
Niklasson, Anders M. N., Negre, Christian F. A.
Published in The Journal of chemical physics (21.04.2023)
Published in The Journal of chemical physics (21.04.2023)
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Journal Article
Mixed Precision Fermi-Operator Expansion on Tensor Cores from a Machine Learning Perspective
Finkelstein, Joshua, Smith, Justin S, Mniszewski, Susan M, Barros, Kipton, Negre, Christian F. A, Rubensson, Emanuel H, Niklasson, Anders M. N
Published in Journal of chemical theory and computation (13.04.2021)
Published in Journal of chemical theory and computation (13.04.2021)
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Journal Article
Semi-Empirical Shadow Molecular Dynamics: A PyTorch Implementation
Kulichenko, Maksim, Barros, Kipton, Lubbers, Nicholas, Fedik, Nikita, Zhou, Guoqing, Tretiak, Sergei, Nebgen, Benjamin, Niklasson, Anders M. N.
Published in Journal of chemical theory and computation (13.06.2023)
Published in Journal of chemical theory and computation (13.06.2023)
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Journal Article
A Perspective on Sustainable Computational Chemistry Software Development and Integration
Di Felice, Rosa, Mayes, Maricris L., Richard, Ryan M., Williams-Young, David B., Chan, Garnet Kin-Lic, de Jong, Wibe A., Govind, Niranjan, Head-Gordon, Martin, Hermes, Matthew R., Kowalski, Karol, Li, Xiaosong, Lischka, Hans, Mueller, Karl T., Mutlu, Erdal, Niklasson, Anders M. N., Pederson, Mark R., Peng, Bo, Shepard, Ron, Valeev, Edward F., van Schilfgaarde, Mark, Vlaisavljevich, Bess, Windus, Theresa L., Xantheas, Sotiris S., Zhang, Xing, Zimmerman, Paul M.
Published in Journal of chemical theory and computation (24.10.2023)
Published in Journal of chemical theory and computation (24.10.2023)
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Journal Article
Multipole Expansion of Atomic Electron Density Fluctuation Interactions in the Density-Functional Tight-Binding Method
Vuong, Van-Quan, Aradi, Bálint, Niklasson, Anders M. N., Cui, Qiang, Irle, Stephan
Published in Journal of chemical theory and computation (14.11.2023)
Published in Journal of chemical theory and computation (14.11.2023)
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