相关论文: Density functional theory for self-bound systems

Previously, it has been shown that the direct correlation function for a Lennard-Jones fluid could be modeled by a sum of that for hard-spheres, a mean-field tail and a simple linear correction in the core region constructed so as to…

The onset of condensation of hard spheres in a gravitational field is studied using density functional theory. In particular, we find that the local density approximation yields results identical to those obtained previously using the…

We introduce a spectral density functional theory which can be used to compute energetics and spectra of real strongly--correlated materials using methods, algorithms and computer programs of the electronic structure theory of solids. The…

We propose a description of nonequilibrium systems via a simple protocol that combines exchange-correlation potentials from density functional theory with self-energies of many-body perturbation theory. The approach, aimed to avoid double…

In the exact Kohn-Sham density-functional theory (DFT), the total energy versus the number of electrons is a series of linear segments between integer points. However, commonly used approximate density functionals produce total energies…

We present a general approach for the construction of the exact local-energy-density functionals for a uniform N-dimensional electronic system in a magnetic field. For arbitrary dimension, we obtain explicit expressions for the matter,…

One of the most powerful strategies to address properties of real many-body systems is to incorporate data obtained for models, for example, to use data of the homogeneous electron gas in order to build the Local Density Approximation for…

Machine learning is employed to build an energy density functional for self-bound nuclear systems for the first time. By learning the kinetic energy as a functional of the nucleon density alone, a robust and accurate orbital-free density…

Due to efficient scaling with electron number N, density functional theory (DFT) is widely used for studies of large molecules and solids. Restriction of an exact mean-field theory to local potential functions has recently been questioned.…

We present a scheme for investigating arbitrary thermal observables in spatially inhomogeneous equilibrium many-body systems. Extending the grand canonical ensemble yields any given observable as an explicit hyper-density functional.…

In approximate Kohn-Sham density-functional theory, self-interaction manifests itself as the dependence of the energy of an orbital on its fractional occupation. This unphysical behavior translates into qualitative and quantitative errors…

A complete solution to the inverse problem of Kohn-Sham (KS) density functional theory is proposed. Our method consists of two steps. First, the effective KS potential is determined from the ground state density of a given system. Then, the…

Density functional theory is usually formulated in terms of the density in configuration space. Functionals of the momentum-space density have also been studied, and yet other densities could be considered. We offer a unified view from a…

Most present applications of time-dependent density functional theory use adiabatic functionals, i.e. the effective potential at time t is determined solely by the density at the same time. This paper discusses a method that aims to go…

We present a real-space formulation and implementation of Kohn-Sham Density Functional Theory suited to twisted geometries, and apply it to the study of torsional deformations of X (X = C, Si, Ge, Sn) nanotubes. Our formulation is based on…

Most realistic calculations of moderately correlated materials begin with a ground-state density functional theory (DFT) calculation. While Kohn-Sham DFT is used in about 40,000 scientific papers each year, the fundamental underpinnings are…

The recently proposed density functional theory for steady-state transport (i-DFT) is extended to include temperature gradients between the leads. Within this framework, a general and exact expression is derived for the linear Seebeck…

We demonstrate the existence of different density-density functionals designed to retain selected properties of the many-body ground state in a non-interacting solution starting from the standard density functional theory ground state. We…

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…

The recently developed "internal" Density Functional Theory provides an existence theorem for a local potential that contains the center-of-mass correlations effects. The knowledge of the corresponding energy functional would provide a much…