Dresden 2009 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 21: Methods: Electronic structure theory I

O 21.4: Vortrag

Dienstag, 24. März 2009, 11:15–11:30, SCH A316

Real-Space DFT for Molecules on Surfaces — •Paul Baumeister1, Tomoya Ono2, Daniel Wortmann1, and Stefan Blügel11Institut für Festkörperforschung, Forschungszentrum Jülich, 52425 Jülich, Germany — 2Department of Precision Science and Technology, Osaka University, Suita, Osaka 565-0871, Japan

We present a real-space code for density functional calculations that has been newly developed in Osaka and Jülich. Exploiting that most operations needed for electronic structure calculation are intrinsically local, the tasks on a real-space grid can be very efficiently parallelized by a domain decomposition scheme. In combination with iterative solvers, this enfavours the performance and scaling behaviour for large system sizes on massively parallel maschines. So far our calculations have been based on the pseudopotential approach. Recently, the norm-conserving pseudopotentials have been replaced by the projector augmented wave (PAW) method proposed by Blöchl[1]. In order to save computational costs and to increase the accuracy, the double grid technique[2] is implemented to enable reasonably coarse grids.

The grid-based method is unrestricted with respect to boundary conditions, i.e. any combination of periodic and isolated boundary conditions can be selected which is well suited for calculating single molecules, wire structures and surface (film) setups without the usage of a super cell. We present the equilibrium structure of therephtalic acid adsorbed to a Cu(111) surface.

[1] P. E. Blöchl, PRB 50, 17953 (1994)
[2] T. Ono, and K. Hirose, PRL 82, 5016 (1999)

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