Binding Energies in Benzene Dimers: Nonlocal Density Functional Calculations

TL;DR

This paper evaluates a nonlocal density functional method for calculating benzene dimer binding energies, demonstrating its potential for efficient analysis of complex biological and material systems involving dispersion interactions.

Contribution

It introduces and assesses a nonlocal correlation energy functional within density functional theory for benzene dimer interactions, highlighting its applicability to larger systems.

Findings

The method accurately predicts benzene dimer energies and structures.

It offers a faster alternative to traditional dispersion calculations.

Potential for application to biological and surface systems.

Abstract

The interaction energy and minimum energy structure for different geometries of the benzene dimer has been calculated using the recently developed nonlocal correlation energy functional for calculating dispersion interactions. The comparison of this straightforward and relatively quick density functional based method with recent calculations can elucidate how the former, quicker method might be exploited in larger more complicated biological, organic, aromatic, and even infinite systems such as molecules physisorbed on surfaces, and van der Waals crystals.