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Classification of chemical bonds based on topological analysis of electron localization functions
THE definitions currently used to classify chemical bonds (in terms of bond order, covalency versus ionicity and so forth) are derived from approximate theories1–3 and are often imprecise. Here weExpand
Results obtained with the correlation energy density functionals of becke and Lee, Yang and Parr
Abstract Two recently published density functionals (A.D. Becke, J. Chem. Phys. 88 (1988) 1053 and C. Lee, W. Yang and R.G. Parr, Phys. Rev. B 37 (1988) 785) are used to calculate the correlationExpand
Strictly correlated electrons in density-functional theory: A general formulation with applications to spherical densities
We reformulate the strong-interaction limit of electronic density functional theory in terms of a classical problem with a degenerate minimum. This allows us to clarify many aspects of this limit,Expand
ELF: The Electron Localization Function
The chemical bond is always considered from different points of view, depending or on the chemical and physical aspects to be examined. In both cases, description of the chemical bond are chosen thatExpand
Energy-adjusted pseudopotentials for the rare earth elements
Nonrelativistic and quasirelativistic energy-adjusted pseudopotentials and optimized (7s6p5d)/[5s4p3d]-GTO valence basis sets for use in molecular calculations for fixed f-subconfigurations of theExpand
Topological analysis of the electron localization function applied to delocalized bonds
What is a local viewpoint of delocalized bonds? We try to provide an answer to this paradoxical question by investigating representative conjugated organic molecules (namely, allyl cation,Expand
Adiabatic-connection fluctuation-dissipation density-functional theory based on range separation.
An adiabatic-connection fluctuation-dissipation theorem approach based on a range separation of electron-electron interactions is proposed, which corrects several shortcomings of the standard random phase approximation and is particularly well suited for describing weakly bound van der Waals systems. Expand
Double-hybrid density-functional theory made rigorous.
This work provides a rigorous derivation of a class of double-hybrid approximations, combining Hartree-Fock exchange and second-order Møller-Plesset correlation with a semilocal exchange-correlation density functional, showing that these methods are not only empirically close to an optimum for general chemical applications but are also theoretically supported. Expand
A short-range gradient-corrected spin density functional in combination with long-range coupled-cluster methods: Application to alkali-metal rare-gas dimers
We extend our recently published short-range gradient-corrected density functional from the closed-shell to the open-shell case, combine it with long-range coupled-cluster methods (CCSD, CCSD(T)),Expand