Abstract
A new method to provide interatomic pair potentials from ab initio Hartree-Fock self-consistent-field calculations is proposed; potentials are calculated for model clusters of silica (Si). They are tested in the molecular-dynamics simulation of crystalline states, in which four known polymorphs of silica are shown to be dynamically stable.
- Received 16 March 1988
DOI:https://doi.org/10.1103/PhysRevLett.61.869
©1988 American Physical Society