First-Principles Interatomic Potential of Silica Applied to Molecular Dynamics
- 15 August 1988
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review Letters
- Vol. 61 (7) , 869-872
- https://doi.org/10.1103/physrevlett.61.869
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.
Keywords
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