Related papers: Single-Particle Properties from Kohn-Sham Green's …

This note describes five subjects of some interest for the density functional theory in nuclear physics. These are, respectively, i) the need for concave functionals, ii) the nature of the Kohn-Sham potential for the radial density theory,…

In a recent series of scanning probe experiments, it became possible to visualize local electron flow in a two-dimensional electron gas. In this paper, a Green's function technique is presented that enables efficient calculation of the…

DFT calculations have become widespread in both chemistry and materials, because they usually provide useful accuracy at much lower computational cost than wavefunction-based methods. All practical DFT calculations require an approximation…

There has been considerable interest in properties of condensed matter at finite temperature, including non-equilibrium behavior and extreme conditions up to the warm dense matter regime. Such behavior is encountered, e.g., in experimental…

The essential quantum many-body physics of an ultracold quantum gas relies on the single-particle Green's functions.\ We demonstrate that it can be extracted by the spectrum of electromagnetically induced transparency (EIT).\ The…

The quest for an approximate yet accurate kinetic energy density functional is central to the development of orbital-free density functional theory. While a recipe for closed-shell systems has been proposed earlier, we have shown that it…

Kinetic energy functionals of the electronic density are used to model large systems in the context of density functional theory, without the need to obtain electronic wavefunctions. We discuss the problems associated with the application…

Kohn-Sham density functional theory (DFT) is a widely-used electronic structure theory for materials as well as molecules. DFT is needed especially for large systems, ab initio molecular dynamics, and high-throughput searches for functional…

In a recent Letter, Baer et al. present a stochastic method for Kohn-Sham density functional theory calculations. Their convergence criterion is the self-averaging total energy per electron, which requires a number of statistical samples…

It is shown here that Kohn-Sham equations cannot be derived from Hohenberg-Kohn theory without an additional postulate. Assuming that a functional derivative with respect to total electron density exists leads in general to a theory…

A new formalism to describe steady-state electronic and thermal transport in the framework of density functional theory is presented. A one-to-one correspondence is proven between the three basic variables of the theory, i.e., the density…

First-principles calculations based on density functional theory have been widely used in studies of the structural, thermoelastic, rheological, and electronic properties of earth-forming materials. The exchange-correlation term, however,…

A new formalism is presented for high-energy analysis of the Green function for Fokker-Planck and Schr\"odinger equations in one dimension. Formulas for the asymptotic expansion in powers of the inverse wave number are derived, and…

Kohn-Sham (KS) density functional theory (DFT) is a very efficient method for calculating various properties of solids as, for instance, the total energy, the electron density, or the electronic band structure. The KS-DFT method leads to…

We present a substantial extension of our constraint-based approach for development of orbital-free (OF) kinetic-energy (KE) density functionals intended for the calculation of quantum-mechanical forces in multi-scale molecular dynamics…

We generalize the exact strong-interaction limit of the exchange-correlation energy of Kohn-Sham density functional theory to open systems with fluctuating particle numbers. When used in the self-consistent Kohn-Sham procedure on…

Density Functional Theory (DFT) is one of the most widely used methods for "ab initio" calculations of the structure of atoms, molecules, crystals, surfaces, and their interactions. Unfortunately, the customary introduction to DFT is often…

An extension of the fermionic particle--particle propagator is presented, that possesses similar algebraic properties to the single--particle Green's function. In particular, this extended two--particle Green's function satisfies Dyson's…

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.…

A new method is proposed for constructing energy density functionals, which include a nonlocal dependence on the density gradients. This method is used to construct functionals for kinetic energy, which is a nonlocal generalization of the…