Anders M. N. Niklasson
Affiliations: | Theoretical Division | Los Alamos National Laboratory, Los Alamos, NM, United States |
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Publications
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| Kleiner K, Nair-Kanneganti A, Negre C, et al. (2018) Modeling solid-liquid interfaces using next generation quantum molecular dynamics Bulletin of the American Physical Society |
| Vitale V, Dziedzic J, Albaugh A, et al. (2017) Performance of extended Lagrangian schemes for molecular dynamics simulations with classical polarizable force fields and density functional theory. The Journal of Chemical Physics. 146: 124115 |
| Niklasson AM, Mniszewski SM, Negre CF, et al. (2016) Graph-based linear scaling electronic structure theory. The Journal of Chemical Physics. 144: 234101 |
| Negre CF, Mniszewski SM, Cawkwell MJ, et al. (2016) Recursive Factorization of the Inverse Overlap Matrix in Linear Scaling Quantum Molecular Dynamics Simulations. Journal of Chemical Theory and Computation |
| Aradi B, Niklasson AM, Frauenheim T. (2015) Extended Lagrangian Density Functional Tight-Binding Molecular Dynamics for Molecules and Solids. Journal of Chemical Theory and Computation. 11: 3357-63 |
| Martínez E, Cawkwell MJ, Voter AF, et al. (2015) Thermostating extended Lagrangian Born-Oppenheimer molecular dynamics. The Journal of Chemical Physics. 142: 154120 |
| Cawkwell MJ, Niklasson AM, Dattelbaum DM. (2015) Extended Lagrangian Born-Oppenheimer molecular dynamics simulations of the shock-induced chemistry of phenylacetylene. The Journal of Chemical Physics. 142: 064512 |
| Souvatzis P, Niklasson AM. (2014) First principles molecular dynamics without self-consistent field optimization. The Journal of Chemical Physics. 140: 044117 |
| Souvatzis P, Niklasson AM. (2013) Extended Lagrangian Born-Oppenheimer molecular dynamics in the limit of vanishing self-consistent field optimization. The Journal of Chemical Physics. 139: 214102 |
| Odell A, Delin A, Johansson B, et al. (2011) Geometric integration in Born-Oppenheimer molecular dynamics. The Journal of Chemical Physics. 135: 224105 |