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Force field preconditioned ab initio structure relaxation method

Journal Article · · Physical Review B
 [1];  [2];  [3];  [1]
  1. Beijing Institute of Technology (China); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
  2. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
  3. Beijing Institute of Technology (China)
+ Show Author Affiliations
We present a general method to accelerate ab initio atomic structural relaxations. In this method, the conjugate gradient ab initio relaxation is preconditioned by a force field relaxation. This force field is constructed on-the-flight with the information of the ab initio forces and the current atomic configuration. At each ab initio relaxation step, the so-constructed force field is used to prerelax the system, with the relaxation direction as the preconditioned direction for the ab initio conjugated gradient method. The force field model and its parameters are rather general making this method applicable for a wide range of systems commonly used in material simulations. We report more than 80 different systems have been tested representing different cases in material simulations. Across the board, we find accelerations mostly over a factor of 2 and for some large systems with a factor of 6 ~ 9 . There is no case where the relaxation becomes worse. The code and lib for this method are provided, which can be used as a plugin in a standard ab initio atomic relaxation code.
Research Organization:
Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)
Sponsoring Organization:
Ministry of Science and Technology of the People’s Republic of China (MOST); National Natural Science Foundation of China (NSFC); USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division
Grant/Contract Number:
AC02-05CH11231
OSTI ID:
1544188
Alternate ID(s):
OSTI ID: 1478556
Journal Information:
Physical Review B, Journal Name: Physical Review B Journal Issue: 14 Vol. 98; ISSN 2469-9950
Publisher:
American Physical Society (APS)Copyright Statement
Country of Publication:
United States
Language:
English

References (23)

On the limited memory BFGS method for large scale optimization journal August 1989
A Gupta potential for magnesium in hcp phase journal February 2015
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
SGO: A fast engine for ab initio atomic structure global optimization by differential evolution journal October 2017
Fast plane wave density functional theory molecular dynamics calculations on multi-GPU machines journal October 2013
UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations journal December 1992
Crystal structure prediction using ab initio evolutionary techniques: Principles and applications journal June 2006
Shortcomings of the standard Lennard–Jones dispersion term in water models, studied with force matching journal November 2013
Gupta potential for rare earth elements of the fcc phase: lanthanum and cerium journal July 2013
Lattice relaxation at a metal surface journal June 1981
Embedded-atom method: Derivation and application to impurities, surfaces, and other defects in metals journal June 1984
Tight-binding potentials for transition metals and alloys journal July 1993
Structure and energetics of Ni, Ag, and Au nanoclusters journal July 1999
Model Hessian for accelerating first-principles structure optimizations journal March 2003
Motif-based Hessian matrix for ab initio geometry optimization of nanostructures journal May 2006
Crystal structure prediction via particle-swarm optimization journal September 2010
Optimized norm-conserving Vanderbilt pseudopotentials journal August 2013
Approximate Hessian for accelerating ab initio structure relaxation by force fitting journal April 2014
Curved-line search algorithm for ab initio atomic structure relaxation journal September 2017
Structural Relaxation Made Simple journal October 2006
Multiphase density functional theory parameterization of the interatomic potential for silver and gold journal June 2013
Avogadro: an advanced semantic chemical editor, visualization, and analysis platform journal August 2012

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Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY