Related papers: Microscopically-based energy density functionals f…

We combine density-functional theory with density-matrix functional theory to get the best of both worlds. This is achieved by range separation of the electronic interaction which permits to rigorously combine a short-range density…

Embedded density functional theory (e-DFT) is used to describe the electronic structure of strongly interacting molecular subsystems. We present a general implementation of the Exact Embedding (EE) method [J. Chem. Phys. 133, 084103 (2010)]…

Many common Skyrme functionals present ferromagnetic instabilities or unrealistic density dependence of the spin-dependent Landau parameters. To solve these problems, we consider the Skyrme interaction as a density-functional rather than a…

Density Functional Theory (DFT) is one of the most widely used methods for "ab initio" calculations of the structure of atoms, molecules, crystals, surfaces, and their interactions. Unfortunately, the customary introduction to DFT is often…

A density functional theory (DFT) of lattice fermion models is presented, which uses the single-particle density matrix gamma_{ij} as basic variable. A simple, explicit approximation to the interaction-energy functional W[gamma] of the…

Background: The study of additional terms in functionals is relevant to better describe nuclear structure phenomenology. Among these terms, the tensor one is known to impact nuclear structure properties, especially in neutron-rich nuclei.…

The modeling of nuclear reactions and radioactive decays in astrophysical or earth-based conditions requires detailed knowledge of the masses of essentially all nuclei. Microscopic mass models based on nuclear energy density functionals…

We propose a new scheme for constructing an effective-field-theory-based interaction to be used in the energy-density-functional (EDF) theory with specific assumptions for defining a power counting. This procedure is developed through the…

The conventional Skyrme interaction is generalized by adding zero-range charge-symmetry-breaking and charge-independence-breaking terms, and the corresponding energy density functional is derived. It is shown that the extended model…

Using different Skyrme interactions, we have carried out a comparative analysis of fusion barriers for a wide range of interacting nuclei in the framework of semiclassical Skyrme energy density formalism. The results of our calculations…

By invoking a divide-and-conquer strategy, subsystem DFT dramatically reduces the computational cost of large-scale, \textit{ab-initio} electronic structure simulations of molecules and materials. The central ingredient setting subsystem…

We construct nuclear energy density functionals in terms of derivatives of densities up to sixth, next-to-next-to-next-to-leading order (N3LO). A phenomenological functional built in this way conforms to the ideas of the density matrix…

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…

Motivated by the considerable importance of material properties in modern condensed matter physics research, and using techniques of the $N_{e}$ -electron systems in terms of the electron density $n_{\sigma e}\left( r\right) $ needed to…

We present a systematic Density Functional Theory (DFT) study of geometries and energies of the nucleic acid DNA bases (guanine, adenine, cytosine and thymine) and 30 different DNA base-pairs. We use a recently developed linear-scaling DFT…

The problem of the effective mass scaling in the single particle spectra calculated within the Skyrme energy density functional (EDF) method is studied. It is demonstrated that for specific pairs of orbitals the commonly anticipated…

The Energy Density Functional theory is one of the most used methods developed in nuclear structure. It is based on the assumption that the energy of the ground state is a functional only of the density profile. The method is extremely…

Density Functional Theory (DFT) is a powerful and accurate tool exploited in Nuclear Physics to investigate the ground-state and some collective properties of nuclei along the whole nuclear chart. Models based on DFT are, however, not…

This article is part-I of a review of density-functional theory (DFT) that is the most widely used method for calculating electronic structure of materials. The accuracy and ease of numerical implementation of DFT methods has resulted in…

The nuclear symmetry energy $E_{sym}(\rho)$ and its density slope $L(\rho)$ can be decomposed analytically in terms of the single-nucleon potential in isospin asymmetric nuclear matter. Using three popular nuclear effective interaction…