Related papers: Density Matrix Functional Calculations for Matter …
We report the bulk and surface properties of lithium computed within a full potential LCGTO formalism using both density functional theory and the Hartree-Fock approximation. We examine the convergence of computed properties with respect to…
We present the simplest nuclear energy density functional (NEDF) to date, determined by only 4 significant phenomenological parameters, yet capable of fitting measured nuclear masses with better accuracy than the Bethe-Weizs\"acker mass…
The quasiparticle model is extended to investigate the properties of strange quark matter in a strong magnetic field at finite densities. For the density-dependent quark mass, self-consistent thermodynamic treatment is obtained with an…
The influence of a constant uniform magnetic field on the thermodynamic properties of a partially ionized hydrogen plasma is studied. Using the method of Green' s function various interaction contributions to the thermodynamic functions are…
The organization of water molecules and ions between charged mineral surfaces determines the stability of colloidal suspensions and the strength of phase-separated particulate gels. In this article we assemble a density functional that…
We have studied various physical properties of magnetically deformed atoms and the associated matter, replacing the atoms by the deformed Wigner-Seitz (WS) cells at the crustal region of strongly magnetized neutron stars (magnetars). A…
A density matrix theory of electron transport and optical gain in quantum cascade lasers in an external magnetic field is formulated. Starting from the general quantum kinetic treatment, we describe the intra- and inter-period electron…
Using ab initio methods based on density functional theory, the electronic and magnetic structure of layered hexagonal NbSe$_{2}$ is studied. In the case of single-layer NbSe$_{2}$ it is found that, for all the functionals considered, the…
A density-functional theory is developed based on the Maxwell--Schr\"odinger equation with an internal magnetic field in addition to the external electromagnetic potentials. The basic variables of this theory are the electron density and…
Properties of hot and dense matter are calculated in the framework of quantum hadro-dynamics by including contributions from two-loop (TL) diagrams arising from the exchange of iso-scalar and iso-vector mesons between nucleons. Our…
The non-relativistic interacting electron gas in an external field of positively charged massive cores is dealt with in the scheme of second quantization. Ladder operators that change between stationary states of contiguous energy…
In a recent article (Canc\`es, Deleurence and Lewin, Commun. Math. Phys., 281 (2008), pp. 129-177), we have rigorously derived, by means of bulk limit arguments, a new variational model to describe the electronic ground state of insulating…
The density functional renormalization group (density-fRG) is proposed to investigate the density fluctuations within the functional renormalization group approach, which allows us to quantify the medium effect and study physics of high…
We consider asymptotics of the ground state energy of heavy atoms and molecules in the self-generatedl magnetic field. Namely, we consider $$H=((D-A)\cdot\boldsymbol{\sigma})^2-V$$ with $$V=\sum_{1\le m\le M} \frac{Z_m}{|x-y_m|}$$ and a…
We report on a density functional theory study demonstrating the coexistence of weak ferromagnetism and antiferroelectricity in boron-deficient MgB6. A boron vacancy produces an almost one dimensional extended molecular orbital, which is…
A comprehensive study of various ground-state properties of neutron-rich and neutron-deficient Mg isotopes with $A$=20-36 is performed in the framework of the self-consistent deformed Skyrme-Hartree-Fock plus BCS method. The correlation…
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…
The development of a modern and more realistic nuclear energy density functional (EDF) for accurate predictions of properties of nuclei is the subject of enhanced activity, since it is very important for the study of properties of nuclear…
Two of the most widely used electronic structure theory methods, namely Hartree-Fock and Kohn-Sham density functional theory, both requires the iterative solution of a set of Schr\"odinger-like equations. The speed of convergence of such…
In this work, we study the effects of different magnetic field configurations in neutron stars described by a many-body forces formalism (MBF model). The MBF model is a relativistic mean field formalism that takes into account many-body…