Accelerating ring-polymer molecular dynamics with parallel-replica dynamics

CY Lu and D Perez and AF Voter, JOURNAL OF CHEMICAL PHYSICS, 144, 244109 (2016).

DOI: 10.1063/1.4954311

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. Published by AIP Publishing.

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