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TU Dresden » Faculty of Mechanical Science and Engineering » Institute for Materials Science » Chair of Materials Science and Nanotechnology



Wednesday, 29 October 2003
(at 14:00 in room Phy 4.1.13)
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DFT based atomistic simulations of complex materials: Ground state and excited state properties

Gotthard Seifert

Institut f. Physikalische Chemie
Technische Universität Dresden
  Germany  






The development of Density-Functional Theory (DFT) based methods for atomistic simulations of ground state and excited state properties of large molecular and solid state systems is discussed. Basic concepts as well as practical aspects for calculations of properties and spectra for molecules, clusters and solids within the DFT and its approximate schemes are presented. The combination of DFT with molecular dynamics is outlined and illustrated by examples.

Invited by G. Cuniberti (MC seminar)

last modified: 2018.10.24 Mi
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