Hyperdynamics: Accelerated Molecular Dynamics of Infrequent Events
- 19 May 1997
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review Letters
- Vol. 78 (20), 3908-3911
- https://doi.org/10.1103/physrevlett.78.3908
Abstract
I derive a general method for accelerating the molecular-dynamics (MD) simulation of infrequent events in solids. A bias potential ( ) 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. 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 hyper-MD simulation.
Keywords
This publication has 14 references indexed in Scilit:
- A method for accelerating the molecular dynamics simulation of infrequent eventsThe Journal of Chemical Physics, 1997
- Dislocation Mechanism for Island Diffusion on fcc (111) SurfacesPhysical Review Letters, 1995
- Low-temperature homoepitaxial growth of Pt(111) in simulated vapor depositionPhysical Review B, 1994
- A chain of states method for investigating infrequent event processes occurring in multistate, multidimensional systemsThe Journal of Chemical Physics, 1993
- Diffusion path for an Al adatom on Al(001)Physical Review Letters, 1990
- Surface self-diffusion on Pt(001) by an atomic exchange mechanismPhysical Review Letters, 1990
- Classically exact overlayer dynamics: Diffusion of rhodium clusters on Rh(100)Physical Review B, 1986
- Unified Approach for Molecular Dynamics and Density-Functional TheoryPhysical Review Letters, 1985
- Dynamical corrections to transition state theory for multistate systems: Surface self-diffusion in the rare-event regimeThe Journal of Chemical Physics, 1985
- Frequency factors and isotope effects in solid state rate processesJournal of Physics and Chemistry of Solids, 1957