Curved-line search algorithm for ab initio atomic structure relaxation

Chen, Zhanghui; Li, Jingbo; Li, Shushen; Wang, Lin-Wang

doi:10.1103/PhysRevB.96.115141

Title: 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:

Chen, Zhanghui ^[1]; Li, Jingbo ^[2]; Li, Shushen ^[2]; Wang, Lin-Wang ^[3]

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:: Thu Sep 21 00:00:00 EDT 2017

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.

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                    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

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                    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.

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@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}

}

Copy to clipboard

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Title: Curved-line search algorithm for ab initio atomic structure relaxation

Abstract

Citation Formats

Force-matching-based parameterization of the Stillinger-Weber potential for thermal conduction in silicon journal, March 2012

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

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

Geometry optimization of bimetallic clusters using an efficient heuristic method journal, October 2011

PDECO: Parallel differential evolution for clusters optimization journal, March 2013

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Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set journal, October 1996

Genetic design of enhanced valley splitting towards a spin qubit in silicon journal, September 2013

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

First-principles simulation: ideas, illustrations and the CASTEP code journal, March 2002

Computational complexity of interacting electrons and fundamental limitations of density functional theory journal, August 2009

Structures and structural evolution of Ptn (n=15–24) clusters with combined density functional and genetic algorithm methods journal, July 2009

Adjustment of an Inverse Matrix Corresponding to a Change in One Element of a Given Matrix journal, March 1950

Pressure-Induced Stabilization and Insulator-Superconductor Transition of BH journal, April 2013

Structure prediction based on ab initio simulated annealing for boron nitride journal, October 2008

Self-consistent embedding quantum mechanics/molecular mechanics method with applications to metals journal, October 2010

Asynchronous multicanonical basin hopping method and its application to cobalt nanoclusters journal, June 2005

Global Structural Optimization of Tungsten Borides journal, March 2013

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

Structures of Platinum Clusters: Planar or Spherical? † journal, October 2004

A Microscopic Basis for the Global Appearance of Energy Landscapes journal, September 2001

Systematic Study of Au 6 to Au 12 Gold Clusters on MgO(100) F Centers Using Density-Functional Theory journal, March 2012

Global Minimum Determination of the Born-Oppenheimer Surface within Density Functional Theory journal, July 2005

Global Optimization of Clusters, Crystals, and Biomolecules journal, August 1999

On the implementation of an interior-point filter line-search algorithm for large-scale nonlinear programming journal, April 2005

Force-matching-based parameterization of the Stillinger-Weber potential for thermal conduction in silicon
journal, March 2012

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

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

Geometry optimization of bimetallic clusters using an efficient heuristic method
journal, October 2011

PDECO: Parallel differential evolution for clusters optimization
journal, March 2013

Structural Relaxation Made Simple
journal, October 2006

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
journal, September 2009

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996

Genetic design of enhanced valley splitting towards a spin qubit in silicon
journal, September 2013

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

First-principles simulation: ideas, illustrations and the CASTEP code
journal, March 2002

Computational complexity of interacting electrons and fundamental limitations of density functional theory
journal, August 2009

Structures and structural evolution of Ptn (n=15–24) clusters with combined density functional and genetic algorithm methods
journal, July 2009

Adjustment of an Inverse Matrix Corresponding to a Change in One Element of a Given Matrix
journal, March 1950

Pressure-Induced Stabilization and Insulator-Superconductor Transition of BH
journal, April 2013

Structure prediction based on ab initio simulated annealing for boron nitride
journal, October 2008

Self-consistent embedding quantum mechanics/molecular mechanics method with applications to metals
journal, October 2010

Asynchronous multicanonical basin hopping method and its application to cobalt nanoclusters
journal, June 2005

Global Structural Optimization of Tungsten Borides
journal, March 2013

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

Structures of Platinum Clusters: Planar or Spherical? ^†
journal, October 2004

A Microscopic Basis for the Global Appearance of Energy Landscapes
journal, September 2001

Systematic Study of ${Au}_{6}$ to ${Au}_{12}$ Gold Clusters on MgO(100) $F$ Centers Using Density-Functional Theory
journal, March 2012

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journal, July 2005

Global Optimization of Clusters, Crystals, and Biomolecules
journal, August 1999

On the implementation of an interior-point filter line-search algorithm for large-scale nonlinear programming
journal, April 2005