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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
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Project Members |
Amsler, Maximilian
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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.
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Keywords |
structure prediction, Global geometry optimization |
Financed by |
Swiss National Science Foundation (SNSF)
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03/05/2024
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