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Title: Using a monomer potential energy surface to perform approximate path integral molecular dynamics simulation of ab initio water at near-zero added cost

Abstract

We present a new approximate method for doing path integral molecular dynamics simulation with density functional theory and show the utility of the method for liquid water.

Authors:
ORCiD logo [1];  [2]; ORCiD logo [1]
  1. Department of Physics and Astronomy, Stony Brook University, New York 11794-3800, USA
  2. Universidad Autonoma de Madrid, 28049 Madrid, Spain
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1485173
Grant/Contract Number:  
FG02-09ER16052; SC0001137
Resource Type:
Journal Article: Publisher's Accepted Manuscript
Journal Name:
Physical Chemistry Chemical Physics
Additional Journal Information:
Journal Name: Physical Chemistry Chemical Physics Journal Volume: 21 Journal Issue: 1; Journal ID: ISSN 1463-9076
Publisher:
Royal Society of Chemistry (RSC)
Country of Publication:
United Kingdom
Language:
English

Citation Formats

Elton, Daniel C., Fritz, Michelle, and Fernández-Serra, Marivi. Using a monomer potential energy surface to perform approximate path integral molecular dynamics simulation of ab initio water at near-zero added cost. United Kingdom: N. p., 2019. Web. doi:10.1039/C8CP06077K.
Elton, Daniel C., Fritz, Michelle, & Fernández-Serra, Marivi. Using a monomer potential energy surface to perform approximate path integral molecular dynamics simulation of ab initio water at near-zero added cost. United Kingdom. doi:10.1039/C8CP06077K.
Elton, Daniel C., Fritz, Michelle, and Fernández-Serra, Marivi. Tue . "Using a monomer potential energy surface to perform approximate path integral molecular dynamics simulation of ab initio water at near-zero added cost". United Kingdom. doi:10.1039/C8CP06077K.
@article{osti_1485173,
title = {Using a monomer potential energy surface to perform approximate path integral molecular dynamics simulation of ab initio water at near-zero added cost},
author = {Elton, Daniel C. and Fritz, Michelle and Fernández-Serra, Marivi},
abstractNote = {We present a new approximate method for doing path integral molecular dynamics simulation with density functional theory and show the utility of the method for liquid water.},
doi = {10.1039/C8CP06077K},
journal = {Physical Chemistry Chemical Physics},
number = 1,
volume = 21,
place = {United Kingdom},
year = {Tue Jan 01 00:00:00 EST 2019},
month = {Tue Jan 01 00:00:00 EST 2019}
}

Journal Article:
Free Publicly Available Full Text
This content will become publicly available on December 3, 2019
Publisher's Accepted Manuscript

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Works referenced in this record:

Generalized Gradient Approximation Made Simple
journal, October 1996

  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
  • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
  • DOI: 10.1103/PhysRevLett.77.3865