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O: Fachverband Oberflächenphysik

O 61: Frontiers in Electronic-Structure Theory - Focus on Electron-Phonon Interactions III (joint session O/CPP/DS/HL)

O 61.9: Vortrag

Mittwoch, 18. März 2020, 12:45–13:00, GER 38

Toward a general non-local polarizability density functional for van der Waals dispersion interactions — •Szabolcs Góger, Dmitry Fedorov, Péter Szabó, and Alexandre Tkatchenko — University of Luxembourg, 1511 Luxembourg, Luxembourg

Density functional theory (DFT), while being a workhorse for electronic structure calculations, struggles with describing long-range electron correlations including van der Waals (vdW) dispersion interactions. Various promising approaches have been developed to include vdW interactions in DFT, but a broadly applicable method is yet to be found [1,2]. The first key issue is developing a general density functional for non-local polarizability in molecules and solids. In this work, we use different known properties of atomic and molecular polarizabilites including the direct relation between the dipole polarizability and vdW radius unveiled recently [3]. Diverse methods starting with the Slater-Kirkwood approach [4] are applied to simple quantum mechanical systems like the Drude oscillator and the hydrogen atom under the effect of various electric fields. Our model studies along with prior work on semi-local polarizability functionals [5] pave the way toward developing a unified non-local polarizability functional for molecules and materials.

[1] Hermann et al., Chem. Rev. 117, 4714 (2017)

[2] Stöhr et al., Chem. Soc. Rev. 48, 4118 (2019)

[3] Fedorov et al., Phys. Rev. Lett. 121, 183401 (2018)

[4] Slater and Kirkwood, Phys. Rev. 37, 682 (1931)

[5] Vydrov and Van Voorhis, Phys. Rev. Lett. 103, 063004 (2009)