Regular article

Theoretical Chemistry Accounts

, Volume 99, Issue 4, pp 241-247

First online:

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

  • Bernd HartkeAffiliated withInstitut für Theoretische Chemie, Universität Stuttgart, Pfaffenwaldring 55, D-70569 Stuttgart, Germany e-mail:

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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.

Key words: Global geometry optimization Silicon clusters Model potentials