Short-range exchange and correlation energy density functionals: beyond the local density approximation

Abstract

We propose approximations which go beyond the local density approximation for the short-range exchange and correlation density functionals appearing in a multi-determinantal extension of the Kohn-Sham scheme. A first approximation consists in defining locally the range of the interaction in the correlation functional. Another approximation, more conventional, is based on a gradient expansion of the short-range exchange-correlation functional. Finally, we also test a short-range generalized-gradient approximation by extending the Perdew-Burke-Ernzerhof exchange-correlation functional to short-range interactions.

11 pages, 13 figures, to be published in J. Chem. Phys

Cited by in corpus (29)

• Van der Waals forces in density functional theory: perturbational long-range electron interaction corrections
• Adiabatic-connection fluctuation-dissipation density-functional theory based on range separation
• Double-hybrid density-functional theory made rigorous
• Coumarin Dyes for Dye-Sensitized Solar Cells - A Long-Range-Corrected Density Functional Study
• Range-separated density-functional theory with random phase approximation applied to noncovalent intermolecular interactions
• Range-separated density-functional theory with random phase approximation: detailed formalism and illustrative applications
• Local-spin-density functional for multideterminant density functional theory
• Properties of short-range and long-range correlation energy density functionals from electron-electron coalescence
• A general range-separated double-hybrid density-functional theory
• Range-separated multideterminant density-functional theory with a short-range correlation functional of the on-top pair density
• Basis convergence of range-separated density-functional theory
• Analysis of double hybrid density-functionals along the adiabatic connection
• Alternative separation of exchange and correlation energies in multi-configuration range-separated density-functional theory
• Spin-unrestricted random-phase approximation with range separation: Benchmark on atomization energies and reaction barrier heights
• Fractional-charge and fractional-spin errors in range-separated density-functional theory
• Electronic excitations from a linear-response range-separated hybrid scheme
• Calculating excited states of molecular aggregates by the renormalized excitonic method
• Range-separated double-hybrid density-functional theory applied to periodic systems
• Self-consistent range-separated density-functional theory with second-order perturbative correction via the optimized-effective-potential method
• Assessment of range-separated time-dependent density-functional theory for calculating C6 dispersion coefficients
• Simple model of the static exchange-correlation kernel of a uniform electron gas with long-range electron-electron interaction
• A new form of transcorrelated Hamiltonian inspired by range-separated DFT
• Four-component relativistic range-separated density-functional theory: Short-range exchange local-density approximation
• Excitation energies along a range-separated adiabatic connection
• Taming the fixed-node error in diffusion Monte Carlo via range separation
• Linear-response range-separated density-functional theory for atomic photoexcitation and photoionization spectra
• Range separation combined with the Overhauser model: Application to the H${}_2$ molecule along the dissociation curve
• Relativistic short-range exchange energy functionals beyond the local-density approximation
• Plane wave basis set correction methods for RPA correlation energies