Dresden 2011 – wissenschaftliches Programm

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MO: Fachverband Molekülphysik

MO 2: Theory: Quantum Chemistry and Molecular Dynamics

MO 2.7: Vortrag

Montag, 14. März 2011, 12:00–12:15, MER 02

Kinetic-energy density dependent functionals within the relativistic DFT — •Josef Anton and Timo Jacob — Institut für Elektrochemie, Universität Ulm, 89069 Ulm

Density functional theory is the workhorse in many studies related to modern computational quantum chemistry. It allows calculating many ground state and excited state properties of molecules, clusters, and surfaces with reasonable accuracy, though the quality of such calculations very much depends on the choice of the exchange-correlation functional. For instance the spectroscopic properties of almost all closed-shell molecules or clusters could be very well described by functionals, which only depend on the density and its gradient. These functionals, however, are often not capable to describe properties of open-shell systems where the coupling of the electrons’ spins is not negligible anymore. In non-relativistic DFT this finally led to the development of spin-density functionals. However, some years ago Perdew [1] introduced the idea of using the kinetic-energy density as third independent variable in the xc-functionals in order to improve the description of dispersion interactions. In this presentation we will discuss a relativistic generalization of this idea and the implementation in our fully relativistic DFT-code [2]. The approach is then applied to noble gas dimers and other vdW systems, followed by a comparison of our results to other calculations and experiments.

[1] J. Tao, J. P. Perdew, V. N. Staroverov, and G. E. Scuseria, Phys. Rev. Lett., 91, 146401 (2003).

[2] J. Anton, B. Fricke, E. Engel, Phys. Rev. A, 69, 012505 (2004).