Related papers: Approximate normalizations for approximate density…
Density functional theory can be extended to excited states by means of a unified variational approach for passive state ensembles. This extension overcomes the restriction of the typical density functional approach to ground states, and…
In modeling low-dimensional electronic nanostructures, the evaluation of the electron-electron interaction is a challenging task. Here we present an accurate and practical density-functional approach to the two-dimensional many-electron…
The electron density, its gradient, and the Kohn-Sham orbital kinetic energy density are the local ingredients of a meta-generalized gradient approximation (meta-GGA). We construct a meta-GGA density functional for the exchange-correlation…
Exact-exchange energy density and energy density of a semilocal density functional approximation are two key ingredients for modeling the static correlation, a strongly nonlocal functional of the density, through a local hybrid functional.…
Koopmans-compliant functionals emerge naturally from extending the constraint of piecewise linearity of the total energy as a function of the number of electrons to each fractional orbital occupation. When applied to approximate…
Continuum states of the Dirac equation are calculated numerically for the electrostatic field generated by the charge distribution of an atomic nucleus. The behavior of the wave functions of an incoming electron with a given asymptotic…
An interesting fundamental problem in density-functional theory of electronic structure of matter is to construct the exact Kohn-Sham (KS) potential for a given density. The exact potential can then be used to assess the accuracy of…
We consider a pseudorelativistic model of atoms and molecules, where the kinetic energy of the electrons is given by $\sqrt{p^2+m^2}-m$. In this model the eigenfunctions are generally not even bounded, however, we prove that the…
The quantum corrections to black hole entropy, variously defined, suffer quadratic divergences reminiscent of the ones found in the renormalization of the gravitational coupling constant (Newton constant). We consider the suggestion, due to…
Recent experiments on two-dimensional (2D) electron systems have found a sharp increase in the effective mass of electrons with decreasing electron density. In an effort to understand this behavior we employ the many-body theory to…
The construction of density-functional approximations is explored by modeling the adiabatic connection em locally, using energy densities defined in terms of the electrostatic potential of the exchange-correlation hole. These local models…
Accurate treatment of the electronic correlation in inhomogeneous electronic systems, combined with the ability to capture the correlation energy of the homogeneous electron gas, allows to reach high predictive power in the application of…
In this work we investigate the Wigner localization of two interacting electrons at very low density in two and three dimensions using the exact diagonalization of the many-body Hamiltonian. We use our recently developed method based on…
For a given many-electron molecule, it is possible to define a corresponding one-electron Schr\"odinger equation, using potentials derived from simple atomic densities, whose solution predicts fairly accurate molecular orbitals for single-…
We give a new, simpler proof of the main approximation theorem for area minimizing current contained in Almgren's Big regularity paper. Our proof relies on a new estimate concerning the higher integrability of the quantity called here the…
Physically valid and numerically efficient approximations for the exchange and correlation energy are critical for reduced density-matrix functional theory to become a widely used method in electronic structure calculations. Here we examine…
In the framework of density-functional theory, several popular density functionals for exchange and correlation have been constructed to satisfy a local form of the Lieb-Oxford bound. In its original global expression, the bound represents…
The effect of vacuum polarization on the parity violating asymmetry in the elastic electron-nucleus scattering is considered. Calculations are performed in the high-energy approximation with an exact account for the electric field of the…
A density functional theory is developed for fermions in one dimension, interacting via a delta-function. Such systems provide a natural testing ground for questions of principle, as the local density approximation should work well for…
We present here novel insight into exchange-correlation functionals in density functional theory, based on the viewpoint of optimal transport. We show that in the case of two electrons and in the semiclassical limit, the exact…