Molecular dynamics using the tight-binding approximation

K. Laasonen*, Risto Nieminen

*Corresponding author for this work

Research output: Contribution to journalArticleScientificpeer-review

89 Citations (Scopus)


The authors present an extension of classical molecular dynamics (MD) to include the forces calculated from electronic degrees of freedom using the tight-binding (TB) approximation. The combined MD-TB problem is solved using simulated annealing techniques. As an example they study the structures and energetics of small silicon clusters, containing up to 10 Si atoms.

Original languageEnglish
Pages (from-to)1509-1520
Number of pages12
JournalJournal of physics: Condensed matter
Issue number6
Publication statusPublished - 1990
MoE publication typeA1 Journal article-refereed


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