Performance of extended Lagrangian schemes for molecular dynamics simulations with classical polarizable force fields and density functional theory

Vitale, Valerio; Dziedzic, Jacek; Albaugh, Alex; Niklasson, Anders M. N.; Head-Gordon, Teresa; Skylaris, Chris -Kriton

doi:10.1063/1.4978684

Title: Performance of extended Lagrangian schemes for molecular dynamics simulations with classical polarizable force fields and density functional theory

Journal Article · Tue Mar 28 00:00:00 EDT 2017 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4978684· OSTI ID:1414137

Vitale, Valerio ^[1]; Dziedzic, Jacek ^[2]; Albaugh, Alex ^[3];

^[4]; Head-Gordon, Teresa ^[5]; Skylaris, Chris -Kriton ^[1]

Univ. of Southampton, Southampton (United Kingdom)
Univ. of Southampton, Southampton (United Kingdom); Gdansk Univ. of Technology, Gdansk (Poland)
Univ. of California, Berkeley, CA (United States)
Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Univ. of California, Berkeley, CA (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)

Iterative energy minimization with the aim of achieving self-consistency is a common feature of Born-Oppenheimer molecular dynamics (BOMD) and classical molecular dynamics with polarizable force fields. In the former, the electronic degrees of freedom are optimized, while the latter often involves an iterative determination of induced point dipoles. The computational effort of the self-consistency procedure can be reduced by re-using converged solutions from previous time steps. However, this must be done carefully, as not to break time-reversal symmetry, which negatively impacts energy conservation. Self-consistent schemes based on the extended Lagrangian formalism, where the initial guesses for the optimized quantities are treated as auxiliary degrees of freedom, constitute one elegant solution. We report on the performance of two integration schemes with the same underlying extended Lagrangian structure, which we both employ in two radically distinct regimes - in classical molecular dynamics simulations with the AMOEBA polarizable force field and in BOMD simulations with the Onetep linear-scaling density functional theory (LS-DFT) approach. Both integration schemes are found to offer significant improvements over the standard (unpropagated) molecular dynamics formulation in both the classical and LS-DFT regimes.

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Research Organization:: Los Alamos National Laboratory (LANL), Los Alamos, NM (United States); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC). Basic Energy Sciences (BES) (SC-22); USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC52-06NA25396; AC02-05CH11231; LANL2014E8AN

OSTI ID:: 1414137

Alternate ID(s):: OSTI ID: 1476472; OSTI ID: 1989961

Report Number(s):: LA-UR-17-20731; TRN: US1800661

Journal Information:: Journal of Chemical Physics, Vol. 146, Issue 12; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 25 works

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Title: Performance of extended Lagrangian schemes for molecular dynamics simulations with classical polarizable force fields and density functional theory

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