skip to main content
DOE PAGES 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:
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 = {2018},
month = {10}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
DOI: 10.1103/PhysRevB.98.144109

Save / Share:

Works referenced in this record:

Curved-line search algorithm for ab initio atomic structure relaxation
journal, September 2017


Model Hessian for accelerating first-principles structure optimizations
journal, March 2003

  • Fernández-Serra, María V.; Artacho, Emilio; Soler, José M.
  • Physical Review B, Vol. 67, Issue 10
  • DOI: 10.1103/PhysRevB.67.100101

Optimized norm-conserving Vanderbilt pseudopotentials
journal, August 2013


On the limited memory BFGS method for large scale optimization
journal, August 1989

  • Liu, Dong C.; Nocedal, Jorge
  • Mathematical Programming, Vol. 45, Issue 1-3
  • DOI: 10.1007/BF01589116

Multiphase density functional theory parameterization of the interatomic potential for silver and gold
journal, June 2013


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

Lattice relaxation at a metal surface
journal, June 1981


Gupta potential for rare earth elements of the fcc phase: lanthanum and cerium
journal, July 2013


Structure and energetics of Ni, Ag, and Au nanoclusters
journal, July 1999


Structural Relaxation Made Simple
journal, October 2006


Tight-binding potentials for transition metals and alloys
journal, July 1993


SGO: A fast engine for ab initio atomic structure global optimization by differential evolution
journal, October 2017


The analysis of a plane wave pseudopotential density functional theory code on a GPU machine
journal, January 2013


Optimization algorithm for the generation of ONCV pseudopotentials
journal, November 2015


Avogadro: an advanced semantic chemical editor, visualization, and analysis platform
journal, August 2012

  • Hanwell, Marcus D.; Curtis, Donald E.; Lonie, David C.
  • Journal of Cheminformatics, Vol. 4, Issue 1
  • DOI: 10.1186/1758-2946-4-17

A Gupta potential for magnesium in hcp phase
journal, February 2015


Shortcomings of the standard Lennard–Jones dispersion term in water models, studied with force matching
journal, November 2013

  • Nicolini, Paolo; Guàrdia, Elvira; Masia, Marco
  • The Journal of Chemical Physics, Vol. 139, Issue 18
  • DOI: 10.1063/1.4829444

Motif-based Hessian matrix for ab initio geometry optimization of nanostructures
journal, May 2006


Fast plane wave density functional theory molecular dynamics calculations on multi-GPU machines
journal, October 2013


Crystal structure prediction using ab initio evolutionary techniques: Principles and applications
journal, June 2006

  • Oganov, Artem R.; Glass, Colin W.
  • The Journal of Chemical Physics, Vol. 124, Issue 24
  • DOI: 10.1063/1.2210932

Approximate Hessian for accelerating ab initio structure relaxation by force fitting
journal, April 2014


Embedded-atom method: Derivation and application to impurities, surfaces, and other defects in metals
journal, June 1984


Crystal structure prediction via particle-swarm optimization
journal, September 2010