Related papers: A discrete density matrix theory for atoms in stro…
We report on a numerical study of the density matrix functional introduced by Lieb, Solovej and Yngvason for the investigation of heavy atoms in high magnetic fields. This functional describes {\em exactly} the quantum mechanical ground…
We present new, ab initio calculations of the electronic structure of one-dimensional infinite chains and three-dimensional condensed matter in strong magnetic fields ranging from B=10^12 G to 2x10^15 G, appropriate for observed magnetic…
We present new ab initio calculations of the electronic structure of various atoms and molecules in strong magnetic fields ranging from B=10^12 G to 2x10^15 G, appropriate for radio pulsars and magnetars. For these field strengths, the…
We present a density-functional theory (DFT) approach to the study of the phase diagram of the maximum density droplet (MDD) in two-dimensional quantum dots in a magnetic field. Within the lowest Landau level (LLL) approximation, analytical…
The Hohenberg-Kohn theorem of density functional theory (DFT) for the case of electrons interacting with an external magnetic field (that couples to spin only) is examined in more detail than previously. A unexpected generalization is…
We study the ground state properties of an atom with nuclear charge $Z$ and $N$ bosonic ``electrons'' in the presence of a homogeneous magnetic field $B$. We investigate the mean field limit $N\to\infty$ with $N/Z$ fixed, and identify three…
Electrons in strong magnetic fields can be described by one-dimensional models in which the Coulomb potential and interactions are replaced by regularizations associated with the lowest Landau band. For a large class of models of these…
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…
This paper deals with the comparison between the strong Thomas-Fermi theory and the quantum mechanical ground state energy of a large atom confined to lowest Landau band wave functions. Using the tools of microlocal semiclassical spectral…
This paper studies DFT models for homogeneous 2D materials in 3D space, under a constant perpendicular magnetic field. We show how to reduce the three--dimensional energy functional to a one--dimensional one, similarly as in our previous…
The quantum mechanical ground state of a 2D $N$-electron system in a confining potential $V(x)=Kv(x)$ ($K$ is a coupling constant) and a homogeneous magnetic field $B$ is studied in the high density limit $N\to\infty$, $K\to \infty$ with…
A mathematical framework for reduced density matrix functional theory (RDMFT) is proposed. The work is inspired by and generalizes the work by E.H.~Lieb [E.H. Lieb, Int. J. Quant. Chem. 24(1983), pp.243--277] on density-functional theory…
A strict bidimensional (strict-2D) exact-exchange (EE) formalism within the framework of density-functional theory (DFT) has been developed and applied to the case of an electron gas subjected to a strong perpendicular magnetic field, that…
In an external constant magnetic field, so strong that the electron Larmour length is much shorter than its Compton length, we consider the modification of the Coulomb potential of a point charge owing to the vacuum polarization. We…
Within Current Density Functional Theory, we have studied a quantum dot made of 210 electrons confined in a disk geometry. The ground state of this large dot exhibits some features as a function of the magnetic field (B) that can be…
We consider a one-dimensional model for many-electron atoms in strong magnetic fields in which the Coulomb potential and interactions are replaced by one-dimensional regularizations associated with the lowest Landau level. For this model we…
Let E(B,Z,N) denote the ground state energy of an atom with N electrons and nuclear charge Z in a homogeneous magnetic field B. We study the asymptotics of E(B,Z,N) as $B\to \infty$ with N and Z fixed but arbitrary. It is shown that 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…
Static electric response properties of atoms and molecules are reported within the real-space Cartesian grid implementation of pseudopotential Kohn-Sham (KS) density functional theory (DFT). A detailed systematic investigation is made for a…
Density functional theory (DFT), the most widely adopted method in modern computational chemistry, fails to describe accurately the electronic structure of strongly correlated systems. Here we show that DFT can be formally and practically…