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

Authors:
 [1] ;  [2] ;  [2]
  1. Department of Energy Resources Engineering, Stanford University, Stanford, CA 94305, USA
  2. Theoretical Division, Los Alamos National Laboratory, Los Alamos, NM 87545, USA
Publication Date:
Grant/Contract Number:
AC52-06NA25396
Type:
Publisher's Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Name: Journal of Chemical Physics Journal Volume: 144 Journal Issue: 24; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Country of Publication:
United States
Language:
English
OSTI Identifier:
1421170

Lu, Chun-Yaung, Perez, Danny, and Voter, Arthur F. Accelerating ring-polymer molecular dynamics with parallel-replica dynamics. United States: N. p., Web. doi:10.1063/1.4954311.
Lu, Chun-Yaung, Perez, Danny, & Voter, Arthur F. Accelerating ring-polymer molecular dynamics with parallel-replica dynamics. United States. doi:10.1063/1.4954311.
Lu, Chun-Yaung, Perez, Danny, and Voter, Arthur F. 2016. "Accelerating ring-polymer molecular dynamics with parallel-replica dynamics". United States. doi:10.1063/1.4954311.
@article{osti_1421170,
title = {Accelerating ring-polymer molecular dynamics with parallel-replica dynamics},
author = {Lu, Chun-Yaung and Perez, Danny and Voter, Arthur F.},
abstractNote = {},
doi = {10.1063/1.4954311},
journal = {Journal of Chemical Physics},
number = 24,
volume = 144,
place = {United States},
year = {2016},
month = {6}
}

Works referenced in this record:

A climbing image nudged elastic band method for finding saddle points and minimum energy paths
journal, December 2000
  • Henkelman, Graeme; Uberuaga, Blas P.; Jónsson, Hannes
  • The Journal of Chemical Physics, Vol. 113, Issue 22, p. 9901-9904
  • DOI: 10.1063/1.1329672