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Anders M. N. Niklasson

los alamos national laboratory

32H指数
161论文数
4.4K被引数
收录论文 78
发表时间
Enhancing Molecular Dipole Moment Prediction with Multitask Machine Learning利用多任务机器学习提升分子偶极矩预测
err2026-05-27
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PREAI
errWilliam Colglazier; Nicholas Lubbers; Sergei Tretiak; Anders M. N. Niklasson; Maksim Kulichenko
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GPU-Accelerated Graph-Based Semiempirical Quantum Chemistry
err2025-10-01
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PREAI
errKulichenko, Maksim; Stanton, Robert M.; Li, Cheng-Han; Lubbers, Nicholas; Tretiak, Sergei; Wall, Michael E.; Negre, Christian F. A.; Finkelstein, Joshua; Niklasson, Anders M. N.
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Shadow Molecular Dynamics with a Machine Learned Flexible Charge Potential
err2025-03-01
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PREAI
errLi, Cheng-Han; Kaymak, Mehmet Cagri; Kulichenko, Maksim; Lubbers, Nicholas; Nebgen, Benjamin T.; Tretiak, Sergei; Finkelstein, Joshua; Tabor, Daniel P.; Niklasson, Anders M. N.
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Susceptibility formulation of density matrix perturbation theory
err2024-12-16
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errOAAI
errNiklasson, Anders M. N.; Habib, Adela; Finkelstein, Joshua D.; Rubensson, Emanuel H.
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A Perspective on Sustainable Computational Chemistry Software Development and Integration
err2023-09-28
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errOAAI
errDi 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.
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Shadow Molecular Dynamics and Atomic Cluster Expansions for Flexible Charge Models
err2023-06-29
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errOAAI
errGoff, James; Zhang, Yu; Negre, Christian; Rohskopf, Andrew; Niklasson, Anders M. N.
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Semi-Empirical Shadow Molecular Dynamics: A PyTorch Implementation
err2023-05-10
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errOAAI
errKulichenko, Maksim; Barros, Kipton; Lubbers, Nicholas; Fedik, Nikita; Zhou, Guoqing; Tretiak, Sergei; Nebgen, Benjamin; Niklasson, Anders M. N.
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Graph-based quantum response theory and shadow Born-Oppenheimer molecular dynamics
err2023-02-21
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errOAAI
errNegre, Christian F. A.; Wall, Michael E.; Niklasson, Anders M. N.
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DFTB+, a software package for efficient approximate density functional theory based atomistic simulations (vol 152, 124101, 2020)
err2022-07-18
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errOAAI
errHourahine, B.; Aradi, B.; Blum, V.; Bonafe, F.; Buccheri, A.; Camacho, C.; Cevallos, C.; Deshaye, M. Y.; Dumitrica, T.; Dominguez, A.; Ehlert, S.; Elstner, M.; van der Heide, T.; Hermann, J.; Irle, S.; Jakowski, J.; Kranz, J. J.; Koehler, C.; Kowalczyk, T.; Kubar, T.; Lee, I. S.; Lutsker, V.; Maurer, R. J.; Min, S. K.; Mitchell, I.; Negre, C.; Niehaus, T. A.; Niklasson, A. M. N.; Page, A. J.; Pecchia, A.; Penazzi, G.; Persson, M. P.; Rezac, J.; Sanchez, C. G.; Sternberg, M.; Stohr, M.; Stuckenberg, F.; Tkatchenko, A.; Yu, V. W. -Z.; Frauenheim, T.
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Quantum Perturbation Theory Using Tensor Cores and a Deep Neural Network
err2022-06-07
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errOAAI
errFinkelstein, Joshua; Rubensson, Emanuel H.; Mniszewski, Susan M.; Negre, Christian F. A.; Niklasson, Anders M. N.
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Quantum-Based Molecular Dynamics Simulations Using Tensor Cores
err2021-10-01
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errOAAI
errFinkelstein, Joshua; Smith, Justin S.; Mniszewski, Susan M.; Barros, Kipton; Negre, Christian F. A.; Rubensson, Emanuel H.; Niklasson, Anders M. N.
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The Middle Science: Traversing Scale In Complex Many-Body Systems
err2021-07-28
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errOAAI
errClark, Aurora E.; Adams, Henry; Hernandez, Rigoberto; Krylov, Anna I.; Niklasson, Anders M. N.; Sarupria, Sapna; Wang, Yusu; Wild, Stefan M.; Yang, Qian
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Mixed Precision Fermi-Operator Expansion on Tensor Cores from a Machine Learning Perspective
err2021-04-02
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errOAAI
errFinkelstein, Joshua; Smith, Justin S.; Mniszewski, Susan M.; Barros, Kipton; Negre, Christian F. A.; Rubensson, Emanuel H.; Niklasson, Anders M. N.
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