Interaction energies of monosubstituted benzene dimers via nonlocal density functional theory

TL;DR

This paper introduces a fast, nonlocal density functional approach to calculate interaction energies of monosubstituted benzene dimers, showing promising accuracy and efficiency compared to traditional methods.

Contribution

It applies a new fully nonlocal correlation functional to benzene dimers, demonstrating its effectiveness and computational efficiency for larger molecular systems.

Findings

Accurate interaction energies for benzene dimers with different substituents.

The method is significantly faster than traditional quantum chemistry approaches.

Results compare favorably with Moller-Plesset and coupled-cluster calculations.

Abstract

We present density-functional calculations for the interaction energy of monosubstituted benzene dimers. Our approach utilizes a recently developed fully nonlocal correlation energy functional, which has been applied to the pure benzene dimer and several other systems with promising results. The interaction energy as a function of monomer distance was calculated for four different substituents in a sandwich and two T-shaped configurations. In addition, we considered two methods for dealing with exchange, namely using the revPBE generalized gradient functional as well as full Hartree-Fock. Our results are compared with other methods, such as Moller-Plesset and coupled-cluster calculations, thereby establishing the usefulness of our approach. Since our density-functional based method is considerably faster than other standard methods, it provides a computational inexpensive alternative, which is of particular interest for larger systems where standard calculations are too expensive or infeasible.