Related papers: Density Functional Theory based Electric Field Gra…
We introduced a new electron density n({\epsilon}) by projecting the spatial electron density n(r) onto the energy coordinate {\epsilon} defined with the external potential \upsion (r) of interest. Then, a density functional theory (DFT)…
The Skyrme nuclear energy density functional theory (DFT) is used to model neutron-induced fission in actinides. This paper focuses on the numerical implementation of the theory. In particular, it reports recent advances in DFT code…
We obtained a density-dependent analytical expression of binding energy per nucleon for different neutron-proton asymmetry of the nuclear matter (NM) with a polynomial fitting, which manifests the results of effective field theory motivated…
Relativistic energy density functionals (REDF) provide a complete and accurate, global description of nuclear structure phenomena. A modern semi-empirical functional, adjusted to the nuclear matter equation of state and to empirical masses…
We introduce a method for the estimation of uncertainties in density-functional-theory (DFT) calculations for atomistic systems. The method is based on the construction of an uncertainty-aware functional distribution (UAFD) in a space…
We present a fully charge self-consistent implementation of dynamical mean field theory (DMFT) combined with density functional theory (DFT) for electronic structure calculations of materials with strong electronic correlations. The…
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…
The local electric field gradients and magnetic dynamics of TaSb$_2$ have been studied using $^{121}$Sb, $^{123}$Sb, and $^{181}$Ta nuclear quadrupole resonance (NQR) with density functional theory (DFT) calculations using XRD-determined…
In order to obtain a reasonably accurate and easily implemented approach to many-electron calculations, we will develop a new Density Functional Theory (DFT). Specifically, we derive an approximation to electron density, the first term of…
Density functional theory (DFT) has transformed our ability to investigate and understand electronic ground states. In its original formulation, however, DFT is not suited to addressing (e.g.) degenerate ground states, mixed states with…
Spherical density functional theory (DFT) is a reformulation of the classic theorems of DFT, in which the role of the total density of a many-electron system is replaced by a set of sphericalized densities, constructed by…
This contribution reviews the present status on the available constraints to the nuclear equation of state (EoS) around saturation density from nuclear structure calculations on ground and collective excited state properties of atomic…
Density functional theory (DFT) has emerged as one of the most versatile and lucrative approaches in electronic structure calculations of many-electron systems in past four decades. Here we give an account of the development of a…
Multipole moments are the first order responses of the energy to spatial derivatives of the electric field strength. The quality of density functional theory (DFT) prediction of molecular multipole moments thus characterizes errors in…
We investigated the effect of spin polarization on the structural properties and gradient of electric field (EFG) on Sn, In, and Cd impurity in RSn$_3$ (R=Sm, Eu, Gd) and RIn$_3$ (R=Tm, Yb, Lu) compounds. The calculations were performed…
The self consistent version of the density functional theory (DFT) is presented, which allows to calculate the ground state and dynamic properties of finite multi-electron systems such as atoms, molecules and clusters. The exact functional…
The interaction between electronic and nuclear spins in the presence of external magnetic fields can be described by a spin Hamiltonian, with parameters obtained from first principles, electronic structure calculations. We describe an…
Large-scale density functional theory (DFT) calculations provide a powerful tool to investigate the atomic and electronic structure of materials with complex structures. This article reviews a large-scale DFT calculation method, the…
Background: Theoretical approaches based on density functional theory provide the only tractable method to incorporate the wide range of densities and isospin asymmetries required to describe finite nuclei, infinite nuclear matter, and…
Quantum-electrodynamical density-functional theory (QEDFT) provides a first-principles framework for describing materials coupled to quantized electromagnetic fields. While QEDFT has successfully captured cavity-induced modifications of…