Related papers: Orbital-Free Quasi-Density Functional Theory
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…
New time dependent Wigner functions for the quantum harmonic oscillator have been obtained in this work. The Moyal equation for the harmonic oscillator has been presented as the wave equation of a 2D membrane in the phase plane. The values…
The universal functional of Hohenberg-Kohn is given as a coupling-constant integral over the density as a functional of the potential. Conditions are derived under which potential-functional approximations are variational. Construction via…
In this paper the classical limit of relativistic transport theories for spin 1/2 fermions is examined through a comparison with the classical kinetic theory derived from N=1 supersymmetric classical mechanics. The conclusion is that in the…
We consider the quantum kinetic-theory description for interacting massive spin-half fermions using the Wigner function formalism. We derive a general kinetic theory description assuming that the spin effects appear at the classical and…
The molecular density functional theory of fluids provides an exact theory for computing solvation free energies in implicit solvents. One of the reasons it has not received nearly as much attention as quantum density functional theory for…
The Wigner distribution function is a quasi-probability distribution. When properly integrated, it provides the correct charge and current densities, but it gives negative probabilities in some points and regions of the phase space.…
We establish a first-principles theory of vacuum Wannier functions unifying tight-binding and nearly-free-electron descriptions across solid-vacuum interfaces. Analytic solutions for canonical Wannier functions in arbitrary dimension and…
We study a new class of functions that arise naturally in quaternionic analysis, we call them "quasi regular functions". Like the well-known quaternionic regular functions, these functions provide representations of the quaternionic…
We present a perturbation analysis of the semiclassical Wigner equation which is based on the interplay between configuration and phase spaces via Wigner transform. We employ the so-called harmonic approximation of the Schrodinger…
The exact form of the kinetic energy functional has remained elusive in orbital-free models of density functional theory (DFT). This has been the main stumbling block for the development of a general-purpose framework on this basis. Here,…
A set of bi-orthogonal potential-density basis functions is introduced to model the density and its associated gravitational field of three dimensional stellar systems. Radial components of our basis functions are weighted integral forms of…
In this paper, the ground state Wigner function of a many-body system is explored theoretically and numerically. First, an eigenvalue problem for Wigner function is derived based on the energy operator of the system. The validity of finding…
The Wigner functions on the one dimensional lattice are studied. Contrary to the previous claim in literature, Wigner functions exist on the lattice with any number of sites, whether it is even or odd. There are infinitely many solutions…
We report the first wholly non-empirical generalized gradient approximation, non-interacting free energy functional for orbital-free density functional theory and use that new functional to provide forces for finite-temperature molecular…
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…
We develop a semiclassical density functional theory in the context of quantum dots. Coulomb blockade conductance oscillations have been measured in several experiments using nanostructured quantum dots. The statistical properties of these…
We show that if the Wigner function of a (possibly mixed) quantum state decays toward infinity faster than any polynomial in the phase space variables $x$ and $p$, then so do all of its derivatives, i.e., it is a Schwartz function on phase…
The global symmetry data of a $D$-dimensional absolute quantum field theory can sometimes be packaged in terms of a $(D+1)$-dimensional bulk system obtained by extending along an interval, with a relative QFT$_D$ at one end and suitable…
We study the three-dimensional transport theory of massive spin-1/2 fermions resulting from the vorticity dependent quantum kinetic equation. This quantum kinetic equation has been introduced to take account of noninertial properties of…