, Volume 99, Issue 4, pp 241-247

Global geometry optimization of small silicon clusters at the level of density functional theory

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By an application to small silicon clusters Si N (with N = 4,5,7,10) it is shown that truly global geometry optimization on an ab initio or density functional theory level can be achieved, at a computational cost of approximately 1–5 traditional local optimization runs (depending on cluster size). This extends global optimization from the limited area of empirical potentials into the realm of ab initio quantum chemistry.

Received: 24 February 1998 / Accepted: 6 March 1998 / Published online: 17 June 1998