Dresden 2020 – wissenschaftliches Programm

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 65: Frontiers in Electronic-Structure Theory - Focus on Electron-Phonon Interactions III (joint session O/CPP/DS/HL)

CPP 65.10: Vortrag

Mittwoch, 18. März 2020, 13:00–13:15, GER 38

Insights into van der Waals interactions from the quantum Drude oscillator model — •Dmitry Fedorov, Martin Stöhr, and Alexandre Tkatchenko — University of Luxembourg, 1511 Luxembourg, Luxembourg

The quantum Drude oscillator (QDO) model [1] represents the response of all valence electrons in an atom by a single Drude particle with its charge, mass, and characteristic frequency. Due to the simple form, this model serves as an insightful approach for the description of atomic response properties and van der Waals (vdW) interactions [2]. Recently, the QDO model helped to unveil a non-trivial relation between the dipole polarizability and the atomic volume, αdipV4/3, [3] as well as the surprising direct relation between the multipole polarizabilities and the equilibrium distances in vdW-bonded atomic dimers [4]. Here, we provide a detailed insight into the physical background of the aforementioned findings. The connection between different striking scaling laws obtained by diverse ways shows the inner consistency and power of this simple but efficient model. We discuss the importance of the revealed quantum-mechanical relations between response and geometric properties of atoms for computational models like the Tkatchenko-Scheffler [5] and the many-body dispersion [2] methods.

[1] Jones et al., Phys. Rev. B 87, 144103 (2013)

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

[3] Kleshchonok and Tkatchenko, Nat. Commun. 9, 3017 (2018)

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

[5] Tkatchenko and Scheffler, Phys. Rev. Lett. 102, 073005 (2009)

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