Temperature-accelerated dynamics for simulation of infrequent events
- Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545 (United States)
We present a method for accelerating dynamic simulations of activated processes in solids. By raising the temperature, but allowing only those events that should occur at the original temperature, the time scale of a simulation is extended by orders of magnitude compared to ordinary molecular dynamics, while preserving the correct dynamics at the original temperature. The main assumption behind the method is harmonic transition state theory. Importantly, the method does not require any prior knowledge about the transition mechanisms. As an example, the method is applied to a study of surface diffusion, where concerted processes play a key role. In the example, times of hours are achieved at a temperature of 150 K. (c) 2000 American Institute of Physics.
- OSTI ID:
- 20216528
- Journal Information:
- Journal of Chemical Physics, Vol. 112, Issue 21; Other Information: PBD: 1 Jun 2000; ISSN 0021-9606
- Country of Publication:
- United States
- Language:
- English
Similar Records
Accelerating the dynamics of infrequent events
Accelerating the dynamics of infrequent events: Combining hyperdynamics and parallel replica dynamics to treat epitaxial layer growth