Regensburg 2016 – wissenschaftliches Programm

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MM: Fachverband Metall- und Materialphysik

MM 15: Poster session I

MM 15.16: Poster

Montag, 7. März 2016, 18:00–20:00, Poster B3

A fast Fermi orbital based self-interaction correction:
Analytic 2nd order derivatives — •Charlotte Vogelbusch, Lenz Fiedler, Torsten Hahn, and Jens Kortus — TU Bergakademie Freiberg, Institute for Theoretical Physics, Germany

One of the widely used electronic structure theories, density functional theory (DFT), is still limited due to systematic errors, e.g. the self-interaction error [1]. A new approach of a self-interaction correction (SIC) using Fermi orbitals has been initiated by Pederson, Ruzsinszky and Perdew [2].

The optimization of the Fermi orbital positions calculated with well established methods like the conjugate gradient results in high computational effort. In order to accelerate the slow convergence, some preconditioning for the numerical optimization of the SIC energy is needed. In this context the calculation of its derivatives is useful. The first order derivative of SIC energies has been investigated analytically by Pederson [3].

For preconditioning, the diagonal elements of the second order derivative have been analytically calculated. In the present work, this analytic approach has been benchmarked against numerical results for a set of small molecules.
[1] J. Perdew, A. Zunger, Phys. Rev. B 23, 5048 (1981)
M. R. Pederson et al., J. Chem. Phys., vol. 140, 121103 (2014)
M. R. Pederson, J. Chem. Phys., vol. 142, 064112 (2015)