Related papers: Density-functional theory for the Dicke Hamiltonia…
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…
One-particle reduced density matrix functional theory would potentially be the ideal approach for describing Bose-Einstein condensates. It namely replaces the macroscopically complex wavefunction by the simple one-particle reduced density…
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…
Using the optimized effective potential method in conjunction with the semi-analytical approximation due to Krieger, Li and Iafrate, we have performed fully self-consistent exact exchange-only density-functional calculations for diatomic…
In this tutorial presentation, we give a comprehensive introduction into the Gutzwiller variational approach and its merger with the density functional theory. The merits of this method are illustrated by a discussion of results for…
One of the great challenges of electronic structure theory is the quest for the exact functional of density functional theory. Its existence is proven, but it is a complicated multivariable functional that is almost impossible to…
Density functional theory has become the workhorse of quantum physics, chemistry, and materials science. Within these fields, a broad range of applications needs to be covered. These applications range from solids to molecular systems, from…
An equation for the reduced density matrix which describes a free particle, that is interacting with a linearly dissipative medium, is derived using the total Hamiltonian, and without resorting to any artificial model. A Master equation is…
Based on a microcanonical picture that maps the steady-state quantum transport process to a drain-to-source excitation, we develop a constrained-search density functional formalism for finite-bias quantum transport calculations. By…
We show that the energetics and lifetimes of resonances of finite systems under an external electric field can be captured by Kohn--Sham density functional theory (DFT) within the formalism of uniform complex scaling. Properties of…
The one-particle reduced density-matrix (1-RDM) functional theory is a promising alternative to density-functional theory (DFT) that uses the 1-RDM rather than the electronic density as a basic variable. However, long-standing challenges…
We introduce a novel numerical scheme for solving the Fokker-Planck equation of discretized Dean-Kawasaki models with a functional tensor network ansatz. The Dean-Kawasaki model describes density fluctuations of interacting particle…
We calculate ground-state energies and densities of a helium atom confined in an impenetrable spherical box within density functional theory. These calculations are performed by variationally solving Kohn-Sham equation with the ground-state…
This work presents an alternative, general, and in-principle exact extension of electronic Kohn-Sham density functional theory (KS-DFT) to the fully quantum-mechanical molecular problem. Unlike in existing multi-component or…
Random matrix theory yields valuable insights into the universal features of quantum many-body chaotic systems. Although all-to-all interactions are traditionally studied, many interesting dynamical questions, such as transport of a…
The quantum dynamics of a simplest dissipative system, a particle moving in a constant external field , is exactly studied by taking into account its interaction with a bath of Ohmic spectral density. We apply the main idea and methods…
We develop an ensemble density functional theory for the fractional quantum Hall effect using a local density approximation. Model calculations for edge reconstructions of a spin-polarized quantum dot give results in good agreement with…
Density-functional theory is applied to compute the ground-state energies of quantum hard-sphere solids. The modified weighted-density approximation is used to map both the Bose and the Fermi solid onto a corresponding uniform Bose liquid,…
This is a comprehensive review of the strong-interaction limit of density functional theory. It covers the derivation of the limiting strictly correlated electrons (SCE) functional from exact Hohenberg-Kohn DFT, basic aspects of SCE physics…
The quantum de Finetti theorem asserts that the k-body density matrices of a N-body bosonic state approach a convex combination of Hartree states (pure tensor powers) when N is large and k fixed. In this note we review a construction due to…