Related papers: Identities for density functionals linking functio…

Density-functional theory simplifies many-electron calculations by approximating the exchange and correlation interactions with a one-electron operator that is a functional of the density. Hybrid functionals incorporate some amount of exact…

Fundamentals of energy density functional in nuclear physics are presented. Much attention is paid to a mathematically rigorous treatment of deriving the energy density functional. The specific features of the density functional used in…

Ensemble density functional theory is a promising method for the efficient and accurate calculation of excitations of quantum systems, at least if useful functionals can be developed to broaden its domain of practical applicability. Here,…

Employing a local formula for the electron-electron interaction energy, we derive a self-consistent approximation for the total energy of a general $N$-electron system. Our scheme works as a local variant of the Thomas-Fermi approximation…

Density functional theory (DFT), one of the most widely utilized methods available to computational chemistry, fails to describe systems with statically correlated electrons. To address this shortcoming, in previous work we transformed DFT…

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, and to write a general solution, which is…

We demonstrate the existence of different density-density functionals designed to retain selected properties of the many-body ground state in a non-interacting solution starting from the standard density functional theory ground state. We…

The density functional theory of nuclear structure provides a many-particle wave function that is useful for static properties, but an extension of the theory is necessary to describe correlation effects or other dynamic properties. Here we…

Some of the most spectacular failures of density-functional and Hartree-Fock theories are related to an incorrect description of the so-called static electron correlation. Motivated by recent progress on the N-representability problem of…

The Hohenberg-Kohn theorem and the Kohn-Sham equations, which are at the basis of the Density Functional Theory, are reformulated in terms of a particular many-body density, which is translational invariant and therefore is relevant for…

We introduce a spectral density functional theory which can be used to compute energetics and spectra of real strongly--correlated materials using methods, algorithms and computer programs of the electronic structure theory of solids. The…

Multicomponent density functional theory (DFT) enables the consistent quantum mechanical treatment of both electrons and protons. A major challenge has been the design of electron-proton correlation functionals that produce even…

We evaluate the accuracy of electron densities and quasiparticle energy gaps given by hybrid functionals by directly comparing these to the exact quantities obtained from solving the many-electron Schrodinger equation. We determine the…

In the context of the density functional theory we consider the single particle excitation spectra of electron systems. As a result, we have related the single particle excitations with the eigenvalues of the corresponding Kohn-Sham…

Usually, density functional models are considered approximations to density functional theory, However, there is no systematic connection between the two, and this can make us doubt about a linkage. This attitude can be further enforced by…

We show an $\textit{ab initio}$ construction of the energy density functional (EDF) for electron systems using the functional renormalization group. The correlation energies of the homogeneous electron gas given in our framework reproduce…

Density functional theory has been an essential analysis tool for both theoretical and experimental chemists since accurate hybrid functionals were developed. Here we propose a local hybrid method derived from the optimized effective…

A model is developed, based on the density functional perturbation theory and the inverse Kohn-Sham method, that can be used to improve relativistic nuclear energy density functionals towards an exact but unknown Kohn-Sham…

Anions and radicals are important for many applications including environmental chemistry, semiconductors, and charge transfer, but are poorly described by the available approximate energy density functionals. Here we test an approximate…

A functional theory based on single-particle occupation numbers is developed for pairing. This functional, that generalizes the BCS approach, directly incorporates corrections due to particle number conservation. The functional is…