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Title: Ensemble first-principles molecular dynamics simulations of water using the SCAN meta-GGA density functional

Authors:
ORCiD logo [1]; ORCiD logo [1]
  1. Department of Computer Science, University of California, Davis, California 95616, USA
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1571345
Grant/Contract Number:  
MICCoM Computational Materials Center
Resource Type:
Publisher's Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Name: Journal of Chemical Physics Journal Volume: 151 Journal Issue: 16; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics
Country of Publication:
United States
Language:
English

Citation Formats

LaCount, Michael D., and Gygi, François. Ensemble first-principles molecular dynamics simulations of water using the SCAN meta-GGA density functional. United States: N. p., 2019. Web. doi:10.1063/1.5124957.
LaCount, Michael D., & Gygi, François. Ensemble first-principles molecular dynamics simulations of water using the SCAN meta-GGA density functional. United States. doi:10.1063/1.5124957.
LaCount, Michael D., and Gygi, François. Mon . "Ensemble first-principles molecular dynamics simulations of water using the SCAN meta-GGA density functional". United States. doi:10.1063/1.5124957.
@article{osti_1571345,
title = {Ensemble first-principles molecular dynamics simulations of water using the SCAN meta-GGA density functional},
author = {LaCount, Michael D. and Gygi, François},
abstractNote = {},
doi = {10.1063/1.5124957},
journal = {Journal of Chemical Physics},
number = 16,
volume = 151,
place = {United States},
year = {2019},
month = {10}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
DOI: 10.1063/1.5124957

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Works referenced in this record:

Density‐functional thermochemistry. III. The role of exact exchange
journal, April 1993

  • Becke, Axel D.
  • The Journal of Chemical Physics, Vol. 98, Issue 7, p. 5648-5652
  • DOI: 10.1063/1.464913

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