Coulomb interactions between dipolar quantum fluctuations in van der Waals bound molecules and materials

Martin Stöhr; Mainak Sadhukhan; Yasmine S. Al-Hamdani; Jan Hermann; Alexandre Tkatchenko

doi:10.1038/s41467-020-20473-w

Nature Communications (Jan 2021)

Coulomb interactions between dipolar quantum fluctuations in van der Waals bound molecules and materials

Martin Stöhr,
Mainak Sadhukhan,
Yasmine S. Al-Hamdani,
Jan Hermann,
Alexandre Tkatchenko

Affiliations

Martin Stöhr: Department of Physics and Materials Science, University of Luxembourg
Mainak Sadhukhan: Department of Physics and Materials Science, University of Luxembourg
Yasmine S. Al-Hamdani: Department of Physics and Materials Science, University of Luxembourg
Jan Hermann: Department of Physics and Materials Science, University of Luxembourg
Alexandre Tkatchenko: Department of Physics and Materials Science, University of Luxembourg

DOI: https://doi.org/10.1038/s41467-020-20473-w
Journal volume & issue: Vol. 12, no. 1
pp. 1 – 9

Abstract

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High-level methods to describe van der Waals interactions are limited due to their computational cost. This work introduces a new theoretical approach, that extends the dipolar many-body dispersion formalism to higher-order contributions, demonstrated to be applicable to practically-relevant systems and nano-environments.

Published in Nature Communications

ISSN: 2041-1723 (Online)
Publisher: Nature Portfolio
Country of publisher: United Kingdom
LCC subjects: Science
Website: https://www.nature.com/ncomms/

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