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Title: Equilibration and analysis of first-principles molecular dynamics simulations of water

Authors:
ORCiD logo [1] ; ORCiD logo [1]
  1. Department of Computer Science, University of California, Davis, Davis, California 95616, USA
Publication Date:
Grant/Contract Number:
MICCoM
Type:
Publisher's Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Name: Journal of Chemical Physics Journal Volume: 148 Journal Issue: 12; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics
Sponsoring Org:
USDOE
Country of Publication:
United States
Language:
English
OSTI Identifier:
1427888

Dawson, William, and Gygi, François. Equilibration and analysis of first-principles molecular dynamics simulations of water. United States: N. p., Web. doi:10.1063/1.5018116.
Dawson, William, & Gygi, François. Equilibration and analysis of first-principles molecular dynamics simulations of water. United States. doi:10.1063/1.5018116.
Dawson, William, and Gygi, François. 2018. "Equilibration and analysis of first-principles molecular dynamics simulations of water". United States. doi:10.1063/1.5018116.
@article{osti_1427888,
title = {Equilibration and analysis of first-principles molecular dynamics simulations of water},
author = {Dawson, William and Gygi, François},
abstractNote = {},
doi = {10.1063/1.5018116},
journal = {Journal of Chemical Physics},
number = 12,
volume = 148,
place = {United States},
year = {2018},
month = {3}
}

Works referenced in this record:

Rationale for mixing exact exchange with density functional approximations
journal, December 1996
  • Perdew, John P.; Ernzerhof, Matthias; Burke, Kieron
  • The Journal of Chemical Physics, Vol. 105, Issue 22, p. 9982-9985
  • DOI: 10.1063/1.472933