State-of-the-art simulation tools for nonequilibrium quantum transport systems typically take the current-carrier occupations to be described in terms of equilibrium distribution functions characterized by two different electrochemical potentials, while for the description of electronic exchange and correlation, the local density approximation (LDA) to density functional theory is generally used. However, this involves an inconsistency because the LDA is based on the homogeneous electron gas in equilibrium, while the system is not in equilibrium and may be far from it. In this paper, we analyze this inconsistency by studying the interplay between nonequilibrium occupancies obtained from a maximum entropy approach and the Hartree-Fock exchan...
We calculate the Hartree-Fock energy of a density-wave state in a spin-polarized two-dimensional ele...
The exchange-correlation hole and potential of the homogeneous electron gas have been investigated w...
URL:http://link.aps.org/doi/10.1103/PhysRevLett.97.036403 DOI:10.1103/PhysRevLett.97.036403Approxim...
State-of-the-art simulation tools for nonequilibrium quantum transport systems typically take the cu...
We obtain the conductance of a system of electrons connected to leads, within time-dependent density...
This thesis describes theoretical studies which are concerned with the temperature dependence of exc...
A widely used approximation to the exchange-correlation functional in density functional theory is t...
URL:http://link.aps.org/doi/10.1103/PhysRevB.78.075110 DOI:10.1103/PhysRevB.78.075110In the high-de...
Sherpa Romeo green journal. Permission to archive final published version.We present a new coordinat...
Presently, the main methods for describing a nonequilibrium charge-transporting steady state are bas...
DFT is a method that deals eciently with the ground state any-electron problem. It replaces the solu...
The local density approximation (LDA) constructed through quantum Monte Carlo calculations of the ho...
We present exchange-correlation energy densities exc , total energies Exc, and holes, calculated for...
We derive and employ a local potential to represent the Fock exchange operator in electronic single-...
We put forward an approach for the development of a nonlocal density functional by a direct modeling...
We calculate the Hartree-Fock energy of a density-wave state in a spin-polarized two-dimensional ele...
The exchange-correlation hole and potential of the homogeneous electron gas have been investigated w...
URL:http://link.aps.org/doi/10.1103/PhysRevLett.97.036403 DOI:10.1103/PhysRevLett.97.036403Approxim...
State-of-the-art simulation tools for nonequilibrium quantum transport systems typically take the cu...
We obtain the conductance of a system of electrons connected to leads, within time-dependent density...
This thesis describes theoretical studies which are concerned with the temperature dependence of exc...
A widely used approximation to the exchange-correlation functional in density functional theory is t...
URL:http://link.aps.org/doi/10.1103/PhysRevB.78.075110 DOI:10.1103/PhysRevB.78.075110In the high-de...
Sherpa Romeo green journal. Permission to archive final published version.We present a new coordinat...
Presently, the main methods for describing a nonequilibrium charge-transporting steady state are bas...
DFT is a method that deals eciently with the ground state any-electron problem. It replaces the solu...
The local density approximation (LDA) constructed through quantum Monte Carlo calculations of the ho...
We present exchange-correlation energy densities exc , total energies Exc, and holes, calculated for...
We derive and employ a local potential to represent the Fock exchange operator in electronic single-...
We put forward an approach for the development of a nonlocal density functional by a direct modeling...
We calculate the Hartree-Fock energy of a density-wave state in a spin-polarized two-dimensional ele...
The exchange-correlation hole and potential of the homogeneous electron gas have been investigated w...
URL:http://link.aps.org/doi/10.1103/PhysRevLett.97.036403 DOI:10.1103/PhysRevLett.97.036403Approxim...