Physics – Condensed Matter – Materials Science
Scientific paper
1998-05-24
Physical Review Letters, 79, 3006 (1997)
Physics
Condensed Matter
Materials Science
5 pages, 3 figures
Scientific paper
10.1103/PhysRevLett.79.3006
We introduce an approach to exploit the existence of multiple levels of description of a physical system to radically accelerate the determination of thermodynamic quantities. We first give a proof of principle of the method using two empirical interatomic potential functions. We then apply the technique to feed information from an interatomic potential into otherwise inaccessible quantum mechanical tight-binding calculations of the reconstruction of partial dislocations in silicon at finite temperature. With this approach, comprehensive ab initio studies at finite temperature will now be possible.
Arias Tomás A.
Engeness Torkel D.
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