Hyper-dynamics calculation on silicon surface.
Abstract
A simple scheme, based on Voter's hyper-molecular dynamics approach,footnote A. Voter, Phys. Rev. Lett. 78, 3908 (1997). can avoid the exponential dependence of computing time τc on the inverse temperature 1/T <A HREF=http:/www.physics.ohio-state.edu/ wwang/MD/wang.html>(figure)</A>. A calculation for the escape of a particle from a one-dimensional potential show how the boost energy Eb must be shifted with temperature to keep the τc constant. This scheme can be applied to more realistic situation. In particular, we study the motion, under the Stillinger-Weber potential, of a Si cluster on Si surface. The boost-energy Eb is constructed with both a global and local interaction energy.(M. M. Steiner et al.), to be published. By adjusting Eb with temperature, we can achieve reasonably short computing time.
- Publication:
-
APS March Meeting Abstracts
- Pub Date:
- March 1998
- Bibcode:
- 1998APS..MAR..X706W