相关论文: Hartree-Fock Theory of a Current-Carrying Electron…

We introduce a novel non-local ingredient for the construction of exchange density functionals: the reduced Hartree parameter, which is invariant under the uniform scaling of the density and represents the exact exchange enhancement factor…

Electron transport properties of few-electron open quantum dots within the spin-restricted Hartree-Fock approximation are studied. The self-consistent numerical calculations were performed for a whole device, including the semi-infinite…

The local density approximation (LDA) constructed through quantum Monte Carlo calculations of the homogeneous electron gas (HEG) is the most common approximation to the exchange-correlation functional in density functional theory. We…

We study transport through an interacting model system consisting of a central correlated site coupled to finite bandwidth tight-binding leads, which are considered as effectively noninteracting. Its nonequilibrium properties are determined…

The Hartree-Fock exchange potential is fundamental for capturing quantum mechanical exchange effects but faces critical challenges in large-scale applications due to its nonlocal and computationally intensive nature. This study introduces a…

While the exact total energy of a separated open system varies linearly as a function of average electron number between adjacent integers, the energy predicted by semi-local density functional approximations curves upward and the…

We investigate the behavior of three-dimensional (3D) exchange-correlation energy functional approximations of density functional theory in anisotropic systems with two-dimensional (2D) character. Using two simple models, quasi-2D electron…

The uniform electron gas and the hydrogen atom play fundamental roles in condensed matter physics and quantum chemistry. The former has an infinite number of electrons uniformly distributed over the neutralizing positively-charged…

Time-dependent Hartree-Fock theory is used to describe density oscillations of symmetry-unrestricted two-dimensional nanostructures. In the small amplitude limit the results reproduce those obtained within a perturbative approach such as…

Quantum mechanical methods based on the density functional theory (DFT) offer a realistic possibility of first-principles design of organic donor-acceptor systems and engineered band-gap materials. This promise is contingent upon the…

A formulation for transport in an inhomogeneous, interacting electron gas is described. Electronic current is induced by a constraint condition imposed as a vector Lagrange multiplier. Constrained minimization of the total energy functional…

A simple exact-exchange density-functional method for a quasi-two-dimensional electron gas with variable density is presented. An analytical expression for the exact-exchange potential with only one occupied subband is provided, without…

We present a density functional theory (DFT) for lattice models with local electron-electron (e-e) and electron-phonon (e-ph) interactions. Exchange-correlation potentials are derived via dynamical mean field theory for the…

Within density-functional theory, the local-density approximation (LDA) correlation functional is typically built by fitting the difference between the near-exact and Hartree-Fock (HF) energies of the uniform electron gas (UEG), together…

The exchange-correlation hole and potential of the homogeneous electron gas have been investigated within the random-phase approximation, employing the plasmon-pole approximation for the linear density response function. The angular…

The homogeneous electron gas (HEG) is a key ingredient in the construction of most exchange-correlation functionals of density-functional theory. Often, the energy of the HEG is parameterized as a function of its spin density $n$, leading…

Based on the super-fermion representation of quantum kinetic equations we develop nonequilibrium, post-Hartree-Fock many-body perturbation theory for the current through a region of interacting electrons. We apply the theory to out of…

We propose a practical way to overcome the ubiquitous problem of the overestimation of the zero-bias and zero-temperature conductance, which is associated to the use of local approximations to the exchange-correlation functional in…

The inclusion of nucleonic exchange energy has been a long-standing challenge for the relativistic density functional theory (RDFT) in nuclear physics. We propose an orbital-dependent relativistic Kohn-Sham density functional theory to…

We develop a practical Hartree-Fock theory for trapped Bose and Fermi gases that interact with dipole-dipole interactions. This theory is applicable at zero and finite temperature. Our approach is based on the introduction of local momentum…