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Atomic Simulations and Electronic Structure

English title Atomic Simulations and Electronic Structure
Applicant Goedecker Stefan
Number 117599
Funding scheme Project funding (Div. I-III)
Research institution Departement Physik Universität Basel
Institution of higher education University of Basel - BS
Main discipline Condensed Matter Physics
Start/End 01.10.2007 - 30.09.2009
Approved amount 223'570.00
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Keywords (7)

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

Lay Summary (English)

Lead
Lay summary
Computer simulations allow to study processes that occur in condensed matter on an atomistic level. They give thus a very detailed picture of such processes which frequenty leads to a better understanding of these processes. Simulations methods became in this way an essential part of scientific research. We develop new alogorithms that allow us to do artomistic simulations faster or more accurately. Speed is an important aspect since many scientific simulations require many weeks of computer time even on large supercomputers. Improved accuracy is important for an accurate modelling but it is difficult to achieve since it requires the solution of a many body quantum problem.
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 (Div. I-III)
126514 Atomic Simulations and Electronic Structure 01.10.2009 Project funding (Div. I-III)
126514 Atomic Simulations and Electronic Structure 01.10.2009 Project funding (Div. I-III)

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