Convergence of stochastic-extended Lagrangian molecular dynamics method for polarizable force field simulation

DOI10.1016/j.jcp.2021.110338OpenAlexW3152493561MaRDI QIDQ2124390

Lin Lin, Teresa Head-Gordon, Dong An, Sara Y. Cheng, Jian-feng Lu

Publication date: 11 April 2022

Published in: Journal of Computational Physics (Search for Journal in Brave)

Full work available at URL: https://arxiv.org/abs/1904.12082

zbMATH Keywords

Hamiltonian systemmolecular dynamicsLangevin dynamicssingularly perturbed systemextended Lagrangianpolarizable force field

Mathematics Subject Classification ID

Stochastic analysis (60Hxx) Markov processes (60Jxx) Time-dependent statistical mechanics (dynamic and nonequilibrium) (82Cxx)

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