Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 154, Issue 22, Pages -Publisher
AIP Publishing
DOI: 10.1063/5.0051604
Keywords
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Funding
- Cassa di Risparmio di Padova e Rovigo (CARIPARO)-Progetti di eccellenza EngvdW and Synergy
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The text discusses the description of long-ranged van der Waals interactions in large molecules and nanoscale systems, mentioning the effects of beyond-dipole interactions and many-body contributions, as well as the impact of many-body and multipolar terms on vdW interactions.
Long-ranged van der Waals (vdW) interactions are most often treated via Lennard-Jones approaches based on the combination of two-body and dipolar approximations. While beyond-dipole interactions and many-body contributions were separately addressed, little is known about their combined effect, especially in large molecules and relevant nanoscale systems. Here, we provide a full many-body description of vdW interactions beyond the dipole approximation, efficiently applicable to large-scale systems. Dipole-quadrupole interactions consistently exhibit large magnitude up to nm-scale separations, while many-body effects lead to system-dependent screening effects, which can reduce vdW interactions by a large fraction. Combined many-body and multipolar terms emerge as an essential ingredient for the reliable description of vdW interactions in molecular and nanoscale systems. Published under an exclusive license by AIP Publishing.
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