Related papers: Intrinsic exchange-correlation magnetic fields in …
In the framework of quantum electrodynamics (QED) in external potentials, we introduce a method to compute the time-dependence of the expectation value of the current density for time-dependent homogeneous external electric fields. We apply…
We formulate the Kohn-Sham equations for the fractional quantum Hall effect by mapping the original electron problem into an auxiliary problem of composite fermions that experience a density dependent effective magnetic field.…
We present a practical and accurate density functional for the exchange-correlation energy of electrons in two dimensions. The exchange part is based on a recent two-dimensional generalized-gradient approximation derived by considering the…
Using a pure electric current to control kagome noncollinear antiferromagnets is promising in information storage and processing, but a full description is still lacking, in particular, on intrinsic (i.e., no external magnetic fields or…
We study a model quantum dot system in an external magnetic field by using both the spin-density-functional theory and the current-spin-density-functional theory. The theories are used with local approximations for the spin-density and the…
Ground-state electronic structure calculations using Kohn-Sham density functional theory (KS-DFT) offer an unprecedented balance between efficiency and accuracy, now paradigmatic to the fields of quantum chemistry and condensed matter…
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 present and test a new approximation for the exchange-correlation (xc) energy of Kohn-Sham density functional theory. It combines exact exchange with a compatible non-local correlation functional. The functional is by construction free…
The dynamical transverse magnetic Kohn-Sham susceptibility calculated within time-dependent density functional theory shows a fairly linear behavior for a finite energy window. This observation is used to propose a scheme where the…
Reliable and robust convergence to the electronic ground state within density functional theory (DFT) Kohn-Sham (KS) calculations remains a thorny issue in many systems of interest. In such cases, charge sloshing can delay or completely…
In the density functional (DF) theory of Kohn and Sham, the kinetic energy of the ground state of a system of noninteracting electrons in a general external field is calculated using a set of orbitals. Orbital free methods attempt to…
Based on the Schrodinger equation, exact expressions for the non-relativistic particle energy in the local external field and the external field potential are derived as inhomogeneous density functionals. On this basis, it is shown that,…
It is observed that the exact interacting ground-state electronic energy of interest may be obtained directly, in principle, as a simple sum of orbital energies when a universal density-dependent term is added to $w\left(\left[ \rho…
We present the self-consistent implementation of current-dependent (hybrid) meta generalized gradient approximation (mGGA) density functionals using London atomic orbitals. A previously proposed generalized kinetic energy density is…
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…
Since Spin Density Functional Theory was first proposed, but also recently, examples were constructed to show that a spin-potential may share its ground state with other spin-potentials. In fact, for collinear magnetic fields and systems…
The density functional theory is used to study the electronic structure of a quantum wire in a magnetic field. In a GaAs quantum wire, a critical density has been found, below which the electron density has a strong spatial inhomogeneity.…
We investigate fundamental properties of meta-generalized-gradient approximations (meta-GGAs) to the exchange-correlation energy functional, which have an implicit density dependence via the Kohn-Sham kinetic-energy density. To this…
The magnetic extension of the Thomas-Fermi-Weizs\"acker kinetic energy is used within density-functional-theory to numerically obtain the ground state densities and energies of two-dimensional quantum dots. The results are thoroughly…
The reconstruction of the exchange-correlation potential from accurate ab initio electron densities can provide insights into the limitations of the currently available approximate functionals and provide guidance for devising improved…