Dresden 2017 – wissenschaftliches Programm

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MM: Fachverband Metall- und Materialphysik

MM 29: Electronic Structure Theory: New Concepts and Developments in Density Functional Theory and Beyond - III

MM 29.6: Vortrag

Dienstag, 21. März 2017, 12:00–12:15, GER 38

(De)stabilizing dispersion interactions via external electric charges — •Andrii Kleshchonok¹ and Alexandre Tkatchenko^1,2 — ¹Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195 Berlin, Germany — ²Physics and Materials Science Research Unit, University of Luxembourg, L-1511 Luxembourg

Van der Waals (vdW) or dispersion interactions play a central role in the structure, stability, and reaction mechanisms in large variety of molecules and materials. However, in many situations of interest in material science and biophysics, vdW interactions should account for the coupling with external (in)homogeneous electric fields. In this work we address the effect of external static charge field on long-range electron correlations. By using the quantum Drude oscillator model, we derive analytical expressions of the charge induced dipole-quadrupole dispersion energy, that is accounted neither in standard DFT methods, nor in popular vdW correction schemes. Analysing the scaling laws of this dispersion term, we conclude that positive charge stabilizes dispersion interactions, while a negative charge has an opposite effect. Benchmark over S22 molecular dataset estimates the induced dispersion to be in the range of 20-300 % of conventional electrostatic energy. Our findings could have broad potential implications, including exfoliation of 2D materials, chemical reaction rates in charged droplets, and biological membranes.