Optical van-der-Waals forces in molecules: from electronic Bethe-Salpeter calculations to the many-body dispersion model.

ABSTRACT: Molecular forces induced by optical excitations are connected to a wide range of phenomena, from chemical bond dissociation to intricate biological processes that underpin vision. Commonly, the description of optical excitations requires the solution of computationally demanding electronic Bethe-Salpeter equation (BSE). However, when studying non-covalent interactions in large-scale systems, more efficient methods are desirable. Here we introduce an effective approach based on coupled quantum Drude oscillators (cQDO) as represented by the many-body dispersion model. We find that the cQDO Hamiltonian yields semi-quantitative agreement with BSE calculations and that both attractive and repulsive optical van der Waals (vdW) forces can be induced by light. These optical-vdW interactions domina

SUBMITTER: Ambrosetti A 

PROVIDER: S-EPMC8831584 | biostudies-literature | 2022 Feb

REPOSITORIES: biostudies-literature