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Title: Communication: Calculation of interatomic forces and optimization of molecular geometry with auxiliary-field quantum Monte Carlo

Authors:
ORCiD logo [1] ;  [2]
  1. Division of Chemistry and Chemical Engineering, California Institute of Technology, Pasadena, California 91125, USA
  2. Department of Physics, College of William and Mary, Williamsburg, Virginia 23187-8795, USA
Publication Date:
Grant/Contract Number:
Grant no. DE-SC0001303
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: 18; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics
Sponsoring Org:
USDOE
Country of Publication:
United States
Language:
English
OSTI Identifier:
1436372

Motta, Mario, and Zhang, Shiwei. Communication: Calculation of interatomic forces and optimization of molecular geometry with auxiliary-field quantum Monte Carlo. United States: N. p., Web. doi:10.1063/1.5029508.
Motta, Mario, & Zhang, Shiwei. Communication: Calculation of interatomic forces and optimization of molecular geometry with auxiliary-field quantum Monte Carlo. United States. doi:10.1063/1.5029508.
Motta, Mario, and Zhang, Shiwei. 2018. "Communication: Calculation of interatomic forces and optimization of molecular geometry with auxiliary-field quantum Monte Carlo". United States. doi:10.1063/1.5029508.
@article{osti_1436372,
title = {Communication: Calculation of interatomic forces and optimization of molecular geometry with auxiliary-field quantum Monte Carlo},
author = {Motta, Mario and Zhang, Shiwei},
abstractNote = {},
doi = {10.1063/1.5029508},
journal = {Journal of Chemical Physics},
number = 18,
volume = 148,
place = {United States},
year = {2018},
month = {5}
}

Works referenced in this record:

NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations
journal, September 2010
  • Valiev, M.; Bylaska, E. J.; Govind, N.
  • Computer Physics Communications, Vol. 181, Issue 9, p. 1477-1489
  • DOI: 10.1016/j.cpc.2010.04.018