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Title: Force field preconditioned ab initio structure relaxation method

Authors:
; ; ;
Publication Date:
Grant/Contract Number:
AC02-05CH11231
Type:
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
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Country of Publication:
United States
Language:
English
OSTI Identifier:
1478556

Liu, Liping, Chen, Zhanghui, Yao, Yugui, and Wang, Lin-Wang. Force field preconditioned ab initio structure relaxation method. United States: N. p., 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. 2018. "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 = {2018},
month = {10}
}

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