Skip to main content
OSTI.GOVU.S. Department of Energy Office of Scientific and Technical Information
U.S. Department of Energy
Office of Scientific and Technical Information
 

Approximate Hessian for accelerating ab initio structure relaxation by force fitting

Journal Article · · Physical Review. B, Condensed Matter and Materials Physics
 [1];  [1];  [1];  [2]
  1. Chinese Academy of Sciences (CAS), Beijing (China)
  2. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
+ Show Author Affiliations
We present a method to approximate the Hessian matrix of the Born-Oppenheimer energy landscape by using a simple force field model whose parameters are fitted to on-the-flight ab initio results. The inversed Hessian matrix is used as the preconditioner of conjugate gradient algorithms to speed up the atomic structure relaxation, resulting in a speedup factor of 2 to 5 on systems of bulk, slab, sheets, and atomic clusters. Because the force field model employed is simple and general, the parameter fitting is straightforward; the method is applicable to a variety of complicated systems for minimum structure relaxation. In the metal cluster new structure search, the new method yields better structures than the one obtained before with conventional algorithms.
Research Organization:
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF); Univ. of California, Oakland, CA (United States)
Sponsoring Organization:
USDOE Office of Science (SC)
DOE Contract Number:
AC02-05CH11231
OSTI ID:
1565200
Journal Information:
Physical Review. B, Condensed Matter and Materials Physics, Journal Name: Physical Review. B, Condensed Matter and Materials Physics Journal Issue: 14 Vol. 89; ISSN 1098-0121; ISSN PRBMDO
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English

References (30)

Support nanostructure boosts oxygen transfer to catalytically active platinum nanoparticles journal March 2011
Hybrid quantum-classical approach for atomistic simulation of metallic systems journal June 2011
Geometry optimization in generalized natural internal coordinates journal November 1999
A sphere-cut-splice crossover for the evolution of cluster structures journal June 2013
First-principles theory of dilute magnetic semiconductors journal May 2010
Facile Synthesis of Surfactant-Free Au Cluster/Graphene Hybrids for High-Performance Oxygen Reduction Reaction journal August 2012
Force-matching-based parameterization of the Stillinger-Weber potential for thermal conduction in silicon journal March 2012
Hybrid atomistic simulation methods for materials systems journal January 2009
Shortcomings of the standard Lennard–Jones dispersion term in water models, studied with force matching journal November 2013
Predicting trends in rate parameters for self-diffusion on FCC metal surfaces journal August 2002
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set journal October 1996
First-principles computation of material properties: the ABINIT software project journal November 2002
Computational complexity of interacting electrons and fundamental limitations of density functional theory journal August 2009
Geometry optimization of periodic systems using internal coordinates journal March 2005
Density-Functional Theory with Screened van der Waals Interactions for the Modeling of Hybrid Inorganic-Organic Systems journal April 2012
Enhancing structure relaxations for first-principles codes: An approximate Hessian approach journal September 2007
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials journal September 2009
Motif-based Hessian matrix for ab initio geometry optimization of nanostructures journal May 2006
Semi-ionic Model for Metal Oxides and Their Interfaces with Organic Molecules journal July 2007
Real-space mesh techniques in density-functional theory journal October 2000
PDECO: Parallel differential evolution for clusters optimization journal March 2013
The solvation study of carbon, silicon and their mixed nanotubes in water solution journal January 2012
Model Hessian for accelerating first-principles structure optimizations journal March 2003
Coupled Quantum–Atomistic and Quantum–Continuum Mechanics Methods in Materials Research journal November 2007
Ab Initio approach for atomic relaxation in supported magnetic clusters journal January 2005
“Learn on the Fly”: A Hybrid Classical and Quantum-Mechanical Molecular Dynamics Simulation journal October 2004
Chemisorption of CO and Mechanism of CO Oxidation on Supported Platinum Nanoclusters journal March 2011
First-principles simulation: ideas, illustrations and the CASTEP code journal March 2002
Self-consistent embedding quantum mechanics/molecular mechanics method with applications to metals journal October 2010
Quantification of the Interaction Forces between Metals and Graphene by Quantum Chemical Calculations and Dynamic Force Measurements under Ambient Conditions journal January 2013

Similar Records

Motif based Hessian matrixfor ab initio geometry optimization ofnanostructures
Journal Article · Wed Apr 05 00:00:00 EDT 2006 · Physical Review B · OSTI ID:926286
Curved-line search algorithm for ab initio atomic structure relaxation
Journal Article · Wed Sep 20 20:00:00 EDT 2017 · Physical Review B · OSTI ID:1544368
Force field preconditioned ab initio structure relaxation method
Journal Article · Mon Oct 15 20:00:00 EDT 2018 · Physical Review B · OSTI ID:1544188

Related Subjects

36 MATERIALS SCIENCE
Materials Science
Physics