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Structure prediction by global optimization
Third-party funded project
Project title Structure prediction by global optimization
Principal Investigator(s) Goedecker, Stefan
Project Members Amsler, Maximilian
Organisation / Research unit Departement Physik / Physik (Goedecker)
Project start 01.04.2010
Probable end 31.03.2012
Status Completed
Abstract

Global geometry optimization is a method that allows to predict the
structure of clusters, molecules and solids by finding the global minimum
of the potential energy surface. It is numerically very expensive since
it is necessary to search over a large number of local minima to find
the global minimum. We will improve and generalize methods for global
structure optimization, study the influence of various description
schemes on the potential energy surface and apply global optimization
methods to basic physical problems.

Keywords structure prediction, Global geometry optimization
Financed by Swiss National Science Foundation (SNSF)
   

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