Dresden 2017 – scientific programme

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MM: Fachverband Metall- und Materialphysik

MM 13: Electronic Structure Theory: New Concepts and Developments in Density Functional Theory and Beyond - II

MM 13.10: Talk

Monday, March 20, 2017, 17:30–17:45, GER 38

A dynamic exchange correlation kernel derived from recent results for the homogeneous electron gas — •Martin Panholzer, Matteo Gatti, and Lucia Reining — Laboratoire des Solides Irradies UMR 7642, CNRS-CEA/DSM, Ecole Polytechnique, Palaiseau, France

Time-Dependent Density Functional Theory (TDDFT) is a method of choice to calculate the dynamic structure factor of a wide range of materials. Even in the simplest Adiabatic Local Density Approximation (ALDA), plasmon spectra are generally well described. However, several shortcomings remain. In particular, the onset energy of the spectrum is underestimated [1], and dynamical effects such as lifetime damping and double plasmon excitations are absent [2].

In this work we investigate recent results for the dynamic response of the homogeneous electron gas (HEG)[3] to extract an exchange correlation kernel for TDDFT. In order to get an estimate of the validity of such an approach we compare our results for the dynamic kernel f_xc(q,ω) for the HEG with different kernels and known exact properties. We implemented this kernel with the simplest connection between the HEG and the real material, the mean density approximation. We compare results on simple metals, such as Na and Al, with experiments and ALDA. In order to explore the validity of such an approach we also applied the kernel to Si.

[1] G. Onida et al., Rev. Mod. Phys. 74, 601 (2002)

[2] M. Cazzaniga et al., Phys. Rev. B 84, 075109 (2011)

[3] H. M. Böhm et al., Phys. Rev. B 82, 224505 (2010)