Short range DFT combined with long-range local RPA within a range-separated hybrid DFT framework

Abstract

Selecting excitations in localized orbitals to calculate long-range correlation contributions to range-separated density-functional theory can reduce the overall computational effort significantly. Beyond simple selection schemes of excited determinants, the dispersion-only approximation, which avoids counterpoise-corrected monomer calculations, is shown to be particularly interesting in this context, which we apply to the random-phase approximation. The approach has been tested on dimers of formamide, water, methane and benzene.

References in corpus (5)

• A Higher-Accuracy van der Waals Density Functional
• The Ground State Correlation Energy of the Random Phase Approximation from a Ring Coupled Cluster Doubles Approach
• Adiabatic-connection fluctuation-dissipation density-functional theory based on range separation
• Range-separated density-functional theory with random phase approximation applied to noncovalent intermolecular interactions
• Correlation energy expressions from the adiabatic-connection fluctuation-dissipation theorem approach

Cited by in corpus (8)

• Basis convergence of range-separated density-functional theory
• Spin-unrestricted random-phase approximation with range separation: Benchmark on atomization energies and reaction barrier heights
• Range-separated double-hybrid density-functional theory with coupled-cluster and random-phase approximations
• Range-separated double-hybrid density-functional theory applied to periodic systems
• Computational investigations of dispersion interactions between small molecules and graphene-like flakes
• Local random phase approximation with projected oscillator orbitals
• Modelisation of London dispersion forces by random phase approximation: methodological developments
• Random Phase Approximation in Projected Oscillator Orbitals