Related papers: Density Matrix Functional Calculations for Matter …
Superconductivity arises in the layered iron-pnictide compounds when magnetic long range order disappears. We use first principles density functional methods to study magnetic arrangements that may compete with long range order near the…
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…
Magnetic and energetic properties are presented for 17 dense cores within a few hundred pc of the Sun. Their plane-of-sky field strengths are estimated from the dispersion of polarization directions, following Davis, Chandrasekhar and Fermi…
We have integrated density functional theory (DFT) into quantitative convergent-beam electron diffraction (QCBED) to create a synergy between experiment and theory called QCBED-DFT. This synergy resides entirely in the electron density…
We discuss outer and inner crusts of neutron stars in strong magnetic fields. Here, we demonstrate the effect of Landau quantization of electrons on the ground state properties of matter in outer and inner crusts in magnetars. This effect…
We apply the first-principles density functional theory + dynamical mean field theory framework to evaluate the crystal field splitting on rare earth sites in hard magnetic intermetallics. An atomic (Hubbard-I) approximation is employed for…
We introduce new and robust decompositions of mean-field Hartree-Fock (HF) and Kohn-Sham density functional theory (KS-DFT) relying on the use of localized molecular orbitals and physically sound charge population protocols. The new…
Properties of nuclear matter are investigated in the framework of relativistic Brueckner-Hartree-Fock model with the latest high-precision charge-dependent Bonn (pvCD-Bonn) potentials, where the coupling between pion and nucleon is adopted…
To model ferromagnetic material in finite element analysis a correct description of the constitutive relationship (BH-law) must be found from measured data. This article proposes to use the energy density function as a centrepiece. Using…
In this paper, an approximate method of calculating the Fermi energy of electrons ($E_{F}(e)$) in a high-intensity magnetic field, based on the analysis of the distribution of a neutron star magnetic field, has been proposed. In the…
Following an extremely interesting idea \cite{R1}, published long ago, the work function at the outer crust region of a strongly magnetized neutron star is obtained using relativistic version of Thomas-Fermi type model. In the present…
A fermion ground state energy functional is set up in terms of particle density, relative pair density, and kinetic energy tensor density. It satisfies a minimum principle if constrained by a complete set of compatibility conditions. A…
We present a general multi-component density functional theory in which electrons and nuclei are treated completely quantum mechanically, without the use of a Born-Oppenheimer approximation. The two fundamental quantities in terms of which…
The purpose of this paper is to derive sharp asymptotics of the ground state energy for the heavy atoms and molecules in the relativistic settings, and, in particular, to derive relativistic Scott correction term and also Dirac, Schwinger…
A Fourier-Bessel analysis is used to fit charge and magnetization densities to data for the nucleon Sachs form factors. The neutron and proton magnetization densities are very similar, but the proton charge density is significantly softer.…
Nuclear density functional theory provides a unified description of finite nuclei and bulk nuclear matter, and is widely used to model the neutron star equation of state. However, extrapolations to supra-saturation densities require a…
Compact stars having strong magnetic fields (magnetars) have been observationally determined to have surface magnetic fields of order of 10^14-10^15 G, the implied internal field strength being several orders larger. We study the equation…
By introducing a phase field and solving the eigen-functional equation of particles, we obtain the exact expressions of the ground state energy as a functional of the particle density for interacting electron/boson systems, and a…
We describe an ab initio method for calculating the electronic structure, electronic transport, and forces acting on the atoms, for atomic scale systems connected to semi-infinite electrodes and with an applied voltage bias. Our method is…
Octahedral Fe$^{2+}$ molecules are particularly interesting as they often exhibit a spin-crossover transition. In spite of the many efforts aimed at assessing the performances of density functional theory for such systems, an…