Dresden 2017 – wissenschaftliches Programm

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MM: Fachverband Metall- und Materialphysik

MM 34: Poster session II

MM 34.13: Poster

Dienstag, 21. März 2017, 18:30–20:30, P4

Implementation of nonlocal van der Waals functionals into the LAPW method — •Fabien Tran, Julia Stelzl, and Peter Blaha — Vienna University of Technology, Institute of Materials Chemistry, A-1060 Vienna, Austria

The so-called van der Waals density functionals (vdW-DF) [1], which are much more reliable than the traditional semilocal functionals for systems where the dispersion forces play a major role, are nonlocal in the sense that they consist of a double integration over the space. Therefore, the implementation of vdW-DF is much more involved and the computational time is higher compared to semilocal functionals. For plane-wave pseudopotential methods, an efficient algorithm proposed by Román-Pérez and Soler [2] based on fast Fourier transform was proposed, such that the vdW-DF are nowadays widely used in the pseudopotential community. However, for all-electron densities, the scheme of Román-Pérez and Soler can not be applied efficiently, since a plane-wave expansion of the all-electron density would require an extremely huge number of terms. In this work, a smoothing procedure of the all-electron density in a region around the nucleus is applied, such that the scheme of Román-Pérez and Soler can be applied efficiently. This is done in the framework of the all-electron linearized augmented plane-wave (LAPW) basis set as embodied in the WIEN2k code. The obtained results are compared with results from the literature.

[1] M. Dion et al., Phys. Rev. Lett. 92, 246401 (2004).

[2] G. Román-Pérez and J. M. Soler, Phys. Rev. Lett. 103, 096102 (2009).