skip to main content
DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Hyperdynamics boost factor achievable with an ideal bias potential

Abstract

Hyperdynamics is a powerful method to significantly extend the time scales amenable to molecular dynamics simulation of infrequent events. One outstanding challenge, however, is the development of the so-called bias potential required by the method. In this work, we design a bias potential using information about all minimum energy pathways (MEPs) out of the current state. While this approach is not suitable for use in an actual hyperdynamics simulation, because the pathways are generally not known in advance, it allows us to show that it is possible to come very close to the theoretical boost limit of hyperdynamics while maintaining high accuracy. We demonstrate this by applying this MEP-based hyperdynamics (MEP-HD) to metallic surface diffusion systems. In most cases, MEP-HD gives boost factors that are orders of magnitude larger than the best existing bias potential, indicating that further development of hyperdynamics bias potentials could have a significant payoff. Lastly, we discuss potential practical uses of MEP-HD, including the possibility of developing MEP-HD into a true hyperdynamics.

Authors:
 [1];  [1];  [1]
  1. Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Publication Date:
Research Org.:
Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1239372
Alternate Identifier(s):
OSTI ID: 1229626
Report Number(s):
LA-UR-15-23354
Journal ID: ISSN 0021-9606; JCPSA6; TRN: US1600512
Grant/Contract Number:  
AC52-06NA25396
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 143; Journal Issue: 7; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; 97 MATHEMATICS AND COMPUTING; transition state theory; surface dynamics; rotational correlation time; surface states; vacancies

Citation Formats

Huang, Chen, Perez, Danny, and Voter, Arthur F. Hyperdynamics boost factor achievable with an ideal bias potential. United States: N. p., 2015. Web. https://doi.org/10.1063/1.4928636.
Huang, Chen, Perez, Danny, & Voter, Arthur F. Hyperdynamics boost factor achievable with an ideal bias potential. United States. https://doi.org/10.1063/1.4928636
Huang, Chen, Perez, Danny, and Voter, Arthur F. Thu . "Hyperdynamics boost factor achievable with an ideal bias potential". United States. https://doi.org/10.1063/1.4928636. https://www.osti.gov/servlets/purl/1239372.
@article{osti_1239372,
title = {Hyperdynamics boost factor achievable with an ideal bias potential},
author = {Huang, Chen and Perez, Danny and Voter, Arthur F.},
abstractNote = {Hyperdynamics is a powerful method to significantly extend the time scales amenable to molecular dynamics simulation of infrequent events. One outstanding challenge, however, is the development of the so-called bias potential required by the method. In this work, we design a bias potential using information about all minimum energy pathways (MEPs) out of the current state. While this approach is not suitable for use in an actual hyperdynamics simulation, because the pathways are generally not known in advance, it allows us to show that it is possible to come very close to the theoretical boost limit of hyperdynamics while maintaining high accuracy. We demonstrate this by applying this MEP-based hyperdynamics (MEP-HD) to metallic surface diffusion systems. In most cases, MEP-HD gives boost factors that are orders of magnitude larger than the best existing bias potential, indicating that further development of hyperdynamics bias potentials could have a significant payoff. Lastly, we discuss potential practical uses of MEP-HD, including the possibility of developing MEP-HD into a true hyperdynamics.},
doi = {10.1063/1.4928636},
journal = {Journal of Chemical Physics},
number = 7,
volume = 143,
place = {United States},
year = {2015},
month = {8}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record

Citation Metrics:
Cited by: 3 works
Citation information provided by
Web of Science

Save / Share:

Works referenced in this record:

Temperature-accelerated dynamics for simulation of infrequent events
journal, June 2000

  • So/rensen, Mads R.; Voter, Arthur F.
  • The Journal of Chemical Physics, Vol. 112, Issue 21
  • DOI: 10.1063/1.481576

Accelerated molecular dynamics simulation of low-velocity frictional sliding
journal, March 2010


Trajectory analysis of a kinetic theory for isomerization dynamics in condensed phases
journal, May 1979

  • Montgomery, John A.; Chandler, David; Berne, Bruce J.
  • The Journal of Chemical Physics, Vol. 70, Issue 9
  • DOI: 10.1063/1.438028

Confinement of the molecular dynamics trajectory to a specified catchment area on the potential surface
journal, May 1998


Accelerated molecular dynamics: A promising and efficient simulation method for biomolecules
journal, June 2004

  • Hamelberg, Donald; Mongan, John; McCammon, J. Andrew
  • The Journal of Chemical Physics, Vol. 120, Issue 24
  • DOI: 10.1063/1.1755656

Adaptive strain-boost hyperdynamics simulations of stress-driven atomic processes
journal, November 2010


Traveling through potential energy landscapes of disordered materials: The activation-relaxation technique
journal, February 1998


On the Statistical Mechanical Treatment of the Absolute Rate of Chemical Reaction
journal, January 1938

  • Horiuti, Juro
  • Bulletin of the Chemical Society of Japan, Vol. 13, Issue 1
  • DOI: 10.1246/bcsj.13.210

Accelerated molecular dynamics with the bond-boost method
journal, September 2003

  • Miron, Radu A.; Fichthorn, Kristen A.
  • The Journal of Chemical Physics, Vol. 119, Issue 12
  • DOI: 10.1063/1.1603722

Fast Parallel Algorithms for Short-Range Molecular Dynamics
journal, March 1995


Simulation Of The Layer-Growth Dynamics In Silver Films: Dynamics Of Adatom And Vacancy Clusters On Ag(100)
conference, February 1988

  • Voter, Arthur F.
  • 31st Annual Technical Symposium, SPIE Proceedings
  • DOI: 10.1117/12.941860

Dynamical corrections to transition state theory for multistate systems: Surface self‐diffusion in the rare‐event regime
journal, January 1985

  • Voter, Arthur F.; Doll, Jimmie D.
  • The Journal of Chemical Physics, Vol. 82, Issue 1
  • DOI: 10.1063/1.448739

Predicting slow structural transitions in macromolecular systems: Conformational flooding
journal, September 1995


Self‐diffusion on the Lennard‐Jones fcc(111) surface: Effects of temperature on dynamical corrections
journal, October 1989

  • Cohen, J. M.; Voter, A. F.
  • The Journal of Chemical Physics, Vol. 91, Issue 8
  • DOI: 10.1063/1.457599

The Activated Complex in Chemical Reactions
journal, February 1935

  • Eyring, Henry
  • The Journal of Chemical Physics, Vol. 3, Issue 2
  • DOI: 10.1063/1.1749604

Visualization and analysis of atomistic simulation data with OVITO–the Open Visualization Tool
journal, December 2009


Parallel replica method for dynamics of infrequent events
journal, June 1998


Extending the Time Scale in Atomistic Simulation of Materials
journal, August 2002


Simplified and improved string method for computing the minimum energy paths in barrier-crossing events
journal, April 2007

  • E., Weinan; Ren, Weiqing; Vanden-Eijnden, Eric
  • The Journal of Chemical Physics, Vol. 126, Issue 16
  • DOI: 10.1063/1.2720838

Hyperdynamics: Accelerated Molecular Dynamics of Infrequent Events
journal, May 1997


Local hyperdynamics
journal, October 2013

  • Kim, Soo Young; Perez, Danny; Voter, Arthur F.
  • The Journal of Chemical Physics, Vol. 139, Issue 14
  • DOI: 10.1063/1.4824389

The transition state method
journal, January 1938


Contribution à l’étude de la cinétique physico-chimique
journal, January 1915


A method for accelerating the molecular dynamics simulation of infrequent events
journal, March 1997

  • Voter, Arthur F.
  • The Journal of Chemical Physics, Vol. 106, Issue 11
  • DOI: 10.1063/1.473503

Simple bias potential for boosting molecular dynamics with the hyperdynamics scheme
journal, May 1998


Dynamical corrections to transition state theory adsorption rates: Effect of a precursor state
journal, February 1981


Adaptive-boost molecular dynamics simulation of carbon diffusion in iron
journal, February 2012


Long time scale kinetic Monte Carlo simulations without lattice approximation and predefined event table
journal, December 2001

  • Henkelman, Graeme; Jónsson, Hannes
  • The Journal of Chemical Physics, Vol. 115, Issue 21
  • DOI: 10.1063/1.1415500

Hybrid deterministic and stochastic approach for efficient atomistic simulations at long time scales
journal, September 2011


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


Traveling through potential energy landscapes of disordered materials: The activation-relaxation technique
journal, February 1998


Predicting slow structural transitions in macromolecular systems: Conformational flooding
journal, September 1995


Hyperdynamics: Accelerated Molecular Dynamics of Infrequent Events
journal, May 1997


Simple bias potential for boosting molecular dynamics with the hyperdynamics scheme
journal, May 1998


Adaptive-boost molecular dynamics simulation of carbon diffusion in iron
journal, February 2012


Adaptive strain-boost hyperdynamics simulations of stress-driven atomic processes
journal, November 2010


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


Parallel replica method for dynamics of infrequent events
journal, June 1998


Confinement of the molecular dynamics trajectory to a specified catchment area on the potential surface
journal, May 1998


Hybrid deterministic and stochastic approach for efficient atomistic simulations at long time scales
journal, September 2011


Dynamical corrections to transition state theory adsorption rates: Effect of a precursor state
journal, February 1981