Hyperdynamics: Accelerated Molecular Dynamics of Infrequent Events

Journal Article · Thu May 01 04:00:00 EDT 1997 · Physical Review Letters

DOI:https://doi.org/10.1103/PhysRevLett.78.3908· OSTI ID:544357

Voter, A F ^[1]

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1. Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545 (United States)

I derive a general method for accelerating the molecular-dynamics (MD) simulation of infrequent events in solids. A bias potential ({Delta}V{sub b}) raises the energy in regions other than the transition states between potential basins. Transitions occur at an accelerated rate and the elapsed time becomes a statistical property of the system. {Delta}V{sub b} can be constructed without knowing the location of the transition states and implementation requires only first derivatives. I examine the diffusion mechanisms of a 10-atom Ag cluster on the Ag(111) surface using a 220 {mu}s hyper-MD simulation. {copyright} {ital 1997} {ital The American Physical Society}

• OSTI ID: 544357
• Journal Information: Physical Review Letters, Journal Name: Physical Review Letters Journal Issue: 20 Vol. 78; ISSN 0031-9007; ISSN PRLTAO
• Country of Publication: United States
• Language: English

Related Subjects

66 PHYSICS
DIFFUSION
INTERATOMIC FORCES
MOLECULAR DYNAMICS METHOD
SILVER
SOLID CLUSTERS
SOLIDS