Theoretical Chemistry Accounts

, Volume 99, Issue 4, pp 241–247

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

Authors

  • Bernd Hartke
    • Institut für Theoretische Chemie, Universität Stuttgart, Pfaffenwaldring 55, D-70569 Stuttgart, Germany e-mail: bernd.hartke@rus.uni-stuttgart.de
Regular article

DOI: 10.1007/s002140050332

Cite this article as:
Hartke, B. Theor Chem Acc (1998) 99: 241. doi:10.1007/s002140050332

Abstract.

By an application to small silicon clusters SiN (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 optimizationSilicon clustersModel potentials
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Copyright information

© Springer-Verlag Berlin Heidelberg 1998