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Atomistic Simulations and Electronic Structure

English title Atomistic Simulations and Electronic Structure
Applicant Goedecker Stefan
Number 101618
Funding scheme Project funding
Research institution Departement Physik Universität Basel
Institution of higher education University of Basel - BS
Main discipline Condensed Matter Physics
Start/End 01.10.2003 - 30.09.2005
Approved amount 239'390.00
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Keywords (8)

computer simulation; electronic structure; electronic correlation; algorithms; wavelets; geometry optimization; atomistic simulations; global optimization

Lay Summary (English)

Lay summary
The structure of condensed matter is determined by the minima of the potential energy surface. Methods are developped to find low energy minima rapidly and these methods are applied to practical problems. The best, but numerically expensive way, to calculate the potential emergy surface is with density functional theory. Wavelets are expored as a new basis set for electronic structure calculations.
Direct link to Lay Summary Last update: 21.02.2013

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Associated projects

Number Title Start Funding scheme
109216 Atomic Simulations and Electronic Structure 01.10.2005 Project funding