Molecular dynamics using the tight-binding approximation: Application to liquid silicon

R. Virkkunen*, K. Laasonen, R. M. Nieminen

*Corresponding author for this work

Research output: Contribution to journalArticleScientificpeer-review

62 Citations (Scopus)

Abstract

The authors present molecular dynamical simulations of liquid silicon using the tight-binding approximation for electron-mediated interactions. Several structural and dynamical properties of liquid silicon are calculated and compared with the results of ab initio and classical molecular dynamics. The tight-binding model with parameters fitted to bulk crystalline properties is found to be very successful in characterizing the liquid state, which facilitates large-scale dynamical simulations.

Original languageEnglish
Article number017
Pages (from-to)7455-7464
Number of pages10
JournalJournal of physics: Condensed matter
Volume3
Issue number38
DOIs
Publication statusPublished - 1991
MoE publication typeA1 Journal article-refereed

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