skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Force field preconditioned ab initio structure relaxation method

Authors:
; ; ;
Publication Date:
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1478556
Grant/Contract Number:  
AC02-05CH11231
Resource Type:
Journal Article: Publisher's Accepted Manuscript
Journal Name:
Physical Review B
Additional Journal Information:
Journal Name: Physical Review B Journal Volume: 98 Journal Issue: 14; Journal ID: ISSN 2469-9950
Publisher:
American Physical Society
Country of Publication:
United States
Language:
English

Citation Formats

Liu, Liping, Chen, Zhanghui, Yao, Yugui, and Wang, Lin-Wang. Force field preconditioned ab initio structure relaxation method. United States: N. p., 2018. Web. doi:10.1103/PhysRevB.98.144109.
Liu, Liping, Chen, Zhanghui, Yao, Yugui, & Wang, Lin-Wang. Force field preconditioned ab initio structure relaxation method. United States. doi:10.1103/PhysRevB.98.144109.
Liu, Liping, Chen, Zhanghui, Yao, Yugui, and Wang, Lin-Wang. Tue . "Force field preconditioned ab initio structure relaxation method". United States. doi:10.1103/PhysRevB.98.144109.
@article{osti_1478556,
title = {Force field preconditioned ab initio structure relaxation method},
author = {Liu, Liping and Chen, Zhanghui and Yao, Yugui and Wang, Lin-Wang},
abstractNote = {},
doi = {10.1103/PhysRevB.98.144109},
journal = {Physical Review B},
number = 14,
volume = 98,
place = {United States},
year = {Tue Oct 16 00:00:00 EDT 2018},
month = {Tue Oct 16 00:00:00 EDT 2018}
}

Journal Article:
Free Publicly Available Full Text
This content will become publicly available on October 16, 2019
Publisher's Accepted Manuscript

Save / Share:

Works referenced in this record:

UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations
journal, December 1992

  • Rappe, A. K.; Casewit, C. J.; Colwell, K. S.
  • Journal of the American Chemical Society, Vol. 114, Issue 25, p. 10024-10035
  • DOI: 10.1021/ja00051a040