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HL: Fachverband Halbleiterphysik

HL 50: Ultra fast phenomena

HL 50.9: Vortrag

Freitag, 27. März 2009, 12:30–12:45, BEY 118

First principles molecular dynamics simulations of ultrafast events — •Eeuwe Zijlstra, Alan Kalitsov, Nils Huntemann, and Martin Garcia — Theoretische Physik, Universität Kassel, Kassel, Deutschland

We develop a new computer program (BORON), with which we perform molecular dynamics simulations of large systems based on density functional theory in order to capture the full complexity of laser-induced ultrafast events in a variety of materials. In this presentation, we provide an overview of the present state of this project. Apart from discussing the various approximations that hold the potential to make the code faster, we also discuss our recent work on small efficient basis sets [Modelling Simul. Mater. Eng. (accepted)] that we optimized to be used in combination with accurate, analytical pseudopotentials. We also present a first application of BORON.