Classical effective particles as electronic degrees of freedom in molecular-dynamics simulations
- 15 November 1990
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 42 (14) , 9241-9244
- https://doi.org/10.1103/physrevb.42.9241
Abstract
We introduce classical effective particles as explicit electronic degrees of freedom in a molecular-dynamics approach. Only two-body interparticle potentials are employed. Silicon is used as an example and the calculated phonon dispersion curves are presented for bulk Si in the diamond structure and fcc phases. The phonons of the former are more accurate than previous classical potentials using three-body interactions. Results are also given for some Si clusters and Si(111) surface reconstructions. A possible generalization of the interparticle potentials is discussed.Keywords
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