Hyperdynamics: Accelerated Molecular Dynamics of Infrequent Events
Journal Article
·
· Physical Review Letters
- 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, Vol. 78, Issue 20; Other Information: PBD: May 1997
- Country of Publication:
- United States
- Language:
- English
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