Phys. Rev. Lett. 61, 869–872 (1988)First-Principles Interatomic Potential of Silica Applied to Molecular DynamicsReceived 16 March 1988; published in the issue dated 15 August 1988 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 (SiO2). They are tested in the molecular-dynamics simulation of crystalline states, in which four known polymorphs of silica are shown to be dynamically stable. © 1988 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevLett.61.869
DOI:
10.1103/PhysRevLett.61.869
PACS:
61.50.Jr, 71.10.+x, 91.60.Fe
|
|
About | Terms and Conditions | Subscriptions | Search | Help
Use of the American Physical Society websites and journals implies that the user has read and agrees to our Terms and Conditions and any applicable Subscription Agreement. Physical Review®, Physical Review Letters®, Reviews of Modern Physics®, and Physical Review Special Topics® are trademarks of the American Physical Society.