Range-separated density-functional theory with random phase approximation applied to noncovalent intermolecular interactions

Abstract

Range-separated methods combining a short-range density functional with long-range random phase approximations RPAs with or without exchange response kernel are tested on rare-gas dimers and the S22 benchmark set of weakly interacting complexes of Jurecka et al. [Phys. Chem. Chem. Phys. 8, 1985 (2006 )] . The methods are also compared to full-range RPA approaches. Both range separation and inclusion of the Hartree-Fock exchange kernel largely improve the accuracy of intermolecular interaction energies. The best results are obtained with the method called RSH+RPAx, which yields interaction energies for the S22 set with an estimated mean absolute error of about 0.5-0.6 kcal/mol, corresponding to a mean absolute percentage error of about 7%-9% depending on the reference interaction energies used. In particular, the RSH+RPAx method is found to be overall more accurate than the range-separated method based on long-range second-order Møller-Plesset MP2 perturbation theory RSH+MP2 .

References in corpus (4)

• 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
• Long-range-corrected hybrids including RPA correlation
• Efficient and accurate calculation of exact exchange and RPA correlation energies in the Adiabatic-Connection Fluctuation-Dissipation theory

Cited by in corpus (21)

• Nonlocal van der Waals density functional: The simpler the better
• Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory
• Double-hybrid density-functional theory made rigorous
• Including many-body effects in models for ionic liquids
• Correlation energy expressions from the adiabatic-connection fluctuation-dissipation theorem approach
• Range-separated density-functional theory with random phase approximation: detailed formalism and illustrative applications
• Basis convergence of range-separated density-functional theory
• Exploring the Statically Screened $G3W2$ Correction to the $GW$ Self-Energy: Charged Excitations and Total Energies of Finite Systems
• Accuracy of basis-set extrapolation schemes for DFT-RPA correlation energies in molecular calculations
• Self-consistent range-separated density-functional theory with second-order perturbative correction via the optimized-effective-potential method
• Comparing particle-particle and particle-hole channels of random-phase approximation
• Excitation energies along a range-separated adiabatic connection
• Assessment of the second-order statically screened exchange correction to the random phase approximation for correlation energies
• Random phase approximation with exchange for an accurate description of crystalline polymorphism
• Diffusion Monte Carlo Study on Relative Stabilities of Boron Nitride Polymorphs
• Analytical harmonic vibrational frequencies with VV10-containing density functionals: Theory, efficient implementation, and benchmark assessments
• Anomalous propagators and the particle-particle channel: Bethe-Salpeter equation
• Tensor hypercontraction for fully self-consistent imaginary-time GF2 and GWSOX methods: theory, implementation, and role of the Green's function second-order exchange for intermolecular interactions
• Casimir-Polder size consistency -- a constraint violated by some dispersion theories
• Numerically Exact Configuration Interaction at Quadrillion-Determinant Scale
• Assessing many-body methods on the potential energy surface of the (H${}_2$)${}_2$ hydrogen dimer