Berlin 2008 – wissenschaftliches Programm
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SYMS: Symposium Modern developments in multiphysics materials simulations
SYMS 2: Modern developments in multiphysics materials simulations II - Poster (joined by SYEC posters)
SYMS 2.3: Poster
Donnerstag, 28. Februar 2008, 18:30–19:30, Poster F
Evolution operator method for solving the Kohn-Sham equations — Eduardo Hernandez1, Stefan Janecek2, •Marcin Kaczmarski3, and Eckhardt Krotscheck2 — 1CSIC Institute de Ciencia de Materials de Barcelona,Campus de Bellaterra, 08193 Barcelona, Spain — 2Institut für Theoretische Physik, Johannes Kepler Universität, Altenbergstrasse 69, A 4040 Linz, Austria — 3Fachbereich Physik, Universitaet Osnabrueck, Barbarastrasse 7, 49076 Osnabrueck, Germany
This work deals with the problem of solving efficiently the Kohn-Sham equations. These equations constitute the famous density functional theory, which is a very successful approximation to the expensive many body description of the Fermi liquid. Density functional theory allows for very accurate determination of physical and chemical properties of materials by means of numerical calculation. Still, however, solving these equations in practice constitutes a difficult problem and many different approximations and methods at various levels of complication and efficiency have been proposed. Here, we introduce a new method relying on the application of the imaginary time evolution operator to the Kohn-Sham Hamiltonian. We try to show its conceptual simplicity and check how competitive this method could be.
Reference: E. R. Hernandez, S. Janecek, M. Kaczmarski, E. Krotscheck: Phys. Rev. B 75, 075108 (2007)