Range separation combined with the Overhauser model: Application to the H${}_2$ molecule along the dissociation curve

Abstract

The combination of density-functional theory with other approaches to the many-electron problem through the separation of the electron-electron interaction into a short-range and a long-range contribution (range separation) is a successful strategy, which is raising more and more interest in recent years. We focus here on a range-separated method in which only the short-range correlation energy needs to be approximated, and we model it within the "extended Overhauser approach". We consider the paradigmatic case of the H${}_2$ molecule along the dissociation curve, finding encouraging results. By means of very accurate variational wavefunctions, we also study how the effective electron-electron interaction appearing in the Overhauser model should be in order to yield the exact correlation energy for standard Kohn-Sham density functional theory.

submitted to Int. J. Quantum Chem., special issue dedicated to Prof. Hirao

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• Linear interpolation method in ensemble Kohn-Sham and range-separated density-functional approximations for excited states
• Double hybrid density-functional theory using the Coulomb-attenuating method
• Alternative separation of exchange and correlation energies in range-separated density-functional perturbation theory
• Conditional probability density functional theory
• Basis-set correction based on density-functional theory: Rigorous framework for a one-dimensional model
• Ensemble density functional theory of excited states: Exact N-centered formalism and practical opportunities