Curved-line search algorithm for ab initio atomic structure relaxation
Abstract
Ab initio atomic relaxations often take large numbers of steps and long times to converge, especially when the initial atomic configurations are far from the local minimum or there are curved and narrow valleys in the multidimensional potentials. An atomic relaxation method based on on-the-flight force learning and a corresponding curved-line search algorithm is presented to accelerate this process. In this work, results demonstrate the superior performance of this method for metal and magnetic clusters when compared with the conventional conjugate-gradient method.
- Authors:
-
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Materials Sciences Division; Chinese Academy of Sciences (CAS), Beijing (China). State Key Lab. of Superlattices and Microstructures
- Chinese Academy of Sciences (CAS), Beijing (China). State Key Lab. of Superlattices and Microstructures
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Materials Sciences Division
- Publication Date:
- Research Org.:
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1544368
- Alternate Identifier(s):
- OSTI ID: 1393721
- Grant/Contract Number:
- AC02-05CH11231; AC02-05-CH11231
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Physical Review B
- Additional Journal Information:
- Journal Volume: 96; Journal Issue: 11; Journal ID: ISSN 2469-9950
- Publisher:
- American Physical Society (APS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY
Citation Formats
Chen, Zhanghui, Li, Jingbo, Li, Shushen, and Wang, Lin-Wang. Curved-line search algorithm for ab initio atomic structure relaxation. United States: N. p., 2017.
Web. doi:10.1103/PhysRevB.96.115141.
Chen, Zhanghui, Li, Jingbo, Li, Shushen, & Wang, Lin-Wang. Curved-line search algorithm for ab initio atomic structure relaxation. United States. https://doi.org/10.1103/PhysRevB.96.115141
Chen, Zhanghui, Li, Jingbo, Li, Shushen, and Wang, Lin-Wang. Thu .
"Curved-line search algorithm for ab initio atomic structure relaxation". United States. https://doi.org/10.1103/PhysRevB.96.115141. https://www.osti.gov/servlets/purl/1544368.
@article{osti_1544368,
title = {Curved-line search algorithm for ab initio atomic structure relaxation},
author = {Chen, Zhanghui and Li, Jingbo and Li, Shushen and Wang, Lin-Wang},
abstractNote = {Ab initio atomic relaxations often take large numbers of steps and long times to converge, especially when the initial atomic configurations are far from the local minimum or there are curved and narrow valleys in the multidimensional potentials. An atomic relaxation method based on on-the-flight force learning and a corresponding curved-line search algorithm is presented to accelerate this process. In this work, results demonstrate the superior performance of this method for metal and magnetic clusters when compared with the conventional conjugate-gradient method.},
doi = {10.1103/PhysRevB.96.115141},
journal = {Physical Review B},
number = 11,
volume = 96,
place = {United States},
year = {Thu Sep 21 00:00:00 EDT 2017},
month = {Thu Sep 21 00:00:00 EDT 2017}
}
Free Publicly Available Full Text
Publisher's Version of Record
Other availability
Cited by: 3 works
Citation information provided by
Web of Science
Web of Science
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.
Works referenced in this record:
Force-matching-based parameterization of the Stillinger-Weber potential for thermal conduction in silicon
journal, March 2012
- Lee, Yongjin; Hwang, Gyeong S.
- Physical Review B, Vol. 85, Issue 12
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
Structure and energetics of Ni, Ag, and Au nanoclusters
journal, July 1999
- Michaelian, K.; Rendón, N.; Garzón, I. L.
- Physical Review B, Vol. 60, Issue 3
Geometry optimization of bimetallic clusters using an efficient heuristic method
journal, October 2011
- Lai, Xiangjing; Xu, Ruchu; Huang, Wenqi
- The Journal of Chemical Physics, Vol. 135, Issue 16
PDECO: Parallel differential evolution for clusters optimization
journal, March 2013
- Chen, Zhanghui; Jiang, Xiangwei; Li, Jingbo
- Journal of Computational Chemistry, Vol. 34, Issue 12
Structural Relaxation Made Simple
journal, October 2006
- Bitzek, Erik; Koskinen, Pekka; Gähler, Franz
- Physical Review Letters, Vol. 97, Issue 17
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
journal, September 2009
- Giannozzi, Paolo; Baroni, Stefano; Bonini, Nicola
- Journal of Physics: Condensed Matter, Vol. 21, Issue 39, Article No. 395502
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996
- Kresse, G.; Furthmüller, J.
- Physical Review B, Vol. 54, Issue 16, p. 11169-11186
Genetic design of enhanced valley splitting towards a spin qubit in silicon
journal, September 2013
- Zhang, Lijun; Luo, Jun-Wei; Saraiva, Andre
- Nature Communications, Vol. 4, Issue 1
Approximate Hessian for accelerating ab initio structure relaxation by force fitting
journal, April 2014
- Chen, Zhanghui; Li, Jingbo; Li, Shushen
- Physical Review B, Vol. 89, Issue 14
First-principles simulation: ideas, illustrations and the CASTEP code
journal, March 2002
- Segall, M. D.; Lindan, Philip J. D.; Probert, M. J.
- Journal of Physics: Condensed Matter, Vol. 14, Issue 11
Computational complexity of interacting electrons and fundamental limitations of density functional theory
journal, August 2009
- Schuch, Norbert; Verstraete, Frank
- Nature Physics, Vol. 5, Issue 10
Structures and structural evolution of Ptn (n=15–24) clusters with combined density functional and genetic algorithm methods
journal, July 2009
- Wang, Xianglei; Tian, Dongxu
- Computational Materials Science, Vol. 46, Issue 1
Adjustment of an Inverse Matrix Corresponding to a Change in One Element of a Given Matrix
journal, March 1950
- Sherman, Jack; Morrison, Winifred J.
- The Annals of Mathematical Statistics, Vol. 21, Issue 1
Pressure-Induced Stabilization and Insulator-Superconductor Transition of BH
journal, April 2013
- Hu, Chao-Hao; Oganov, Artem R.; Zhu, Qiang
- Physical Review Letters, Vol. 110, Issue 16
Structure prediction based on ab initio simulated annealing for boron nitride
journal, October 2008
- Doll, K.; Schön, J. C.; Jansen, M.
- Physical Review B, Vol. 78, Issue 14
Self-consistent embedding quantum mechanics/molecular mechanics method with applications to metals
journal, October 2010
- Zhang, Xu; Peng, Qing; Lu, Gang
- Physical Review B, Vol. 82, Issue 13
Asynchronous multicanonical basin hopping method and its application to cobalt nanoclusters
journal, June 2005
- Zhan, Lixin; Chen, Jeff Z. Y.; Liu, Wing-Ki
- The Journal of Chemical Physics, Vol. 122, Issue 24
Global Structural Optimization of Tungsten Borides
journal, March 2013
- Li, Quan; Zhou, Dan; Zheng, Weitao
- Physical Review Letters, Vol. 110, Issue 13
Tight-binding potentials for transition metals and alloys
journal, July 1993
- Cleri, Fabrizio; Rosato, Vittorio
- Physical Review B, Vol. 48, Issue 1
Structures of Platinum Clusters: Planar or Spherical? †
journal, October 2004
- Xiao, Li; Wang, Lichang
- The Journal of Physical Chemistry A, Vol. 108, Issue 41
A Microscopic Basis for the Global Appearance of Energy Landscapes
journal, September 2001
- Wales, D. J.
- Science, Vol. 293, Issue 5537
Systematic Study of to Gold Clusters on MgO(100) Centers Using Density-Functional Theory
journal, March 2012
- Vilhelmsen, Lasse B.; Hammer, Bjørk
- Physical Review Letters, Vol. 108, Issue 12, Article No. 126101
Global Minimum Determination of the Born-Oppenheimer Surface within Density Functional Theory
journal, July 2005
- Goedecker, Stefan; Hellmann, Waldemar; Lenosky, Thomas
- Physical Review Letters, Vol. 95, Issue 5
Global Optimization of Clusters, Crystals, and Biomolecules
journal, August 1999
- Wales, D. J.
- Science, Vol. 285, Issue 5432
On the implementation of an interior-point filter line-search algorithm for large-scale nonlinear programming
journal, April 2005
- Wächter, Andreas; Biegler, Lorenz T.
- Mathematical Programming, Vol. 106, Issue 1