SAMOP 2023 – wissenschaftliches Programm

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MO: Fachverband Molekülphysik

MO 7: Machine Learning and Computational and Theoretical Molecular Physics

MO 7.6: Vortrag

Mittwoch, 8. März 2023, 12:30–12:45, F142

Non-Local Polarizability Density as a Building Block for Dispersion Density Functionals — •Szabolcs Goger¹, Peter Szabo^2,3, Dmitry Fedorov¹, and Alexandre Tkatchenko¹ — ¹University of Luxembourg, 1511 Luxembourg, Luxembourg — ²Katholieke Universiteit Leuven, 3000 Leuven, Belgium — ³Royal Belgian Institute for Space Aeronomy, 1180 Uccle, Belgium

Dispersion interactions, stemming from long-range electron correlations, are not properly captured by many electronic structure methods. A proper framework to tackle this problem requires determining the correlation energy via the adiabatic-connection dissipation-fluctuation theorem, but a robust unified formalism is yet to be developed [1]. In this work, we attempt to build such a general method based on the non-local polarizability, which is expressed as a polarization-polarization correlation function. This quantity is evaluated for a number of model systems and contrasted to real atoms and molecules. The model studies presented here, along with prior work on semi-local polarizability functionals [2], pave the way toward developing a unified non-local polarizability functional for molecules and materials, aimed to describe the short-range and long-range correlations on equal footing.

[1] Hermann and Tkatchenko, Phys. Rev. Lett. 124, 146401 (2020)

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