Molecular dynamics using the tight-binding approximation
- 12 February 1990
- journal article
- Published by IOP Publishing in Journal of Physics: Condensed Matter
- Vol. 2 (6) , 1509-1520
- https://doi.org/10.1088/0953-8984/2/6/010
Abstract
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.Keywords
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