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

Abstract

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. 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.

Authors:
 [1];
  1. Department of Energy Resources Engineering, Stanford University, Stanford, CA 94305 (United States)
Publication Date:
OSTI Identifier:
22676003
Resource Type:
Journal Article
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 144; Journal Issue: 24; Other Information: (c) 2016 Author(s); Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 0021-9606
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; COMPUTERIZED SIMULATION; MOLECULAR DYNAMICS METHOD; POLYMERS; SEMICLASSICAL APPROXIMATION; TEMPERATURE RANGE 0065-0273 K; TUNNEL EFFECT

Citation Formats

Lu, Chun-Yaung, Perez, Danny, and Voter, Arthur F., E-mail: afv@lanl.gov. Accelerating ring-polymer molecular dynamics with parallel-replica dynamics. United States: N. p., 2016. Web. doi:10.1063/1.4954311.
Lu, Chun-Yaung, Perez, Danny, & Voter, Arthur F., E-mail: afv@lanl.gov. Accelerating ring-polymer molecular dynamics with parallel-replica dynamics. United States. https://doi.org/10.1063/1.4954311
Lu, Chun-Yaung, Perez, Danny, and Voter, Arthur F., E-mail: afv@lanl.gov. 2016. "Accelerating ring-polymer molecular dynamics with parallel-replica dynamics". United States. https://doi.org/10.1063/1.4954311.
@article{osti_22676003,
title = {Accelerating ring-polymer molecular dynamics with parallel-replica dynamics},
author = {Lu, Chun-Yaung and Perez, Danny and Voter, Arthur F., E-mail: afv@lanl.gov},
abstractNote = {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. 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.},
doi = {10.1063/1.4954311},
url = {https://www.osti.gov/biblio/22676003}, journal = {Journal of Chemical Physics},
issn = {0021-9606},
number = 24,
volume = 144,
place = {United States},
year = {Tue Jun 28 00:00:00 EDT 2016},
month = {Tue Jun 28 00:00:00 EDT 2016}
}