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Author Lu, Chun-Yaung ♦ Perez, Danny ♦ Voter, Arthur F.
Source United States Department of Energy Office of Scientific and Technical Information
Content type Text
Language English
Subject Keyword INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY ♦ COMPUTERIZED SIMULATION ♦ MOLECULAR DYNAMICS METHOD ♦ POLYMERS ♦ SEMICLASSICAL APPROXIMATION ♦ TEMPERATURE RANGE 0065-0273 K ♦ TUNNEL EFFECT
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.
ISSN 00219606
Educational Use Research
Learning Resource Type Article
Publisher Date 2016-06-28
Publisher Place United States
Journal Journal of Chemical Physics
Volume Number 144
Issue Number 24


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