Accelerating ring-polymer molecular dynamics with parallel-replica dynamics

Lu, Chun-Yaung; Perez, Danny; Voter, Arthur F.

doi:10.1063/1.4954311

Title: Accelerating ring-polymer molecular dynamics with parallel-replica dynamics

Journal Article · Mon Jun 27 00:00:00 EDT 2016 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4954311· OSTI ID:1499336

Lu, Chun-Yaung ^[1]; Perez, Danny ^[2]; Voter, Arthur F. ^[2]

Stanford Univ., CA (United States)
Los Alamos National Lab. (LANL), Los Alamos, NM (United States). Theoretical Division

Nuclear quantum effects are important for systems containing light elements, and the effects are more prominent in the low temperature regime where the dynamics also becomes sluggish. Here, we show that parallel replica (ParRep) dynamics, an accelerated molecular dynamics approach for infrequent-event systems, can be effectively combined with ring-polymer molecular dynamics, a semiclassical trajectory approach that gives a good approximation to zero-point and tunneling effects in activated escape processes. The resulting RP-ParRep method is a powerful tool for reaching long time scales in complex infrequent-event systems where quantum dynamics are important. Two illustrative examples, symmetric Eckart barrier crossing and interstitial helium diffusion in Fe and Fe–Cr alloy, are presented to demonstrate the accuracy and long-time scale capability of this approach.

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Research Organization:: Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division; USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: 89233218CNA000001; AC52-06NA25396

OSTI ID:: 1499336

Alternate ID(s):: OSTI ID: 1421170

Report Number(s):: LA-UR-16-22740

Journal Information:: Journal of Chemical Physics, Vol. 144, Issue 24; ISSN 0021-9606

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

Country of Publication:: United States

Language:: English

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Cited by: 1 work

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