Related papers: Four-component relativistic range-separated densit…
We propose a lattice density-functional theory for {\it ab initio} quantum chemistry or physics as a route to an efficient approach that approximates the full configuration interaction energy and orbital occupations for molecules with…
Coulomb interactions that occur in electronic structure calculations are correlated by allowing basis function components of the interacting densities to polarize, thereby reducing the magnitude of the interaction. Exchange integrals of…
We use the exact strong-interaction limit of the Hohenberg-Kohn energy density functional to construct an approximation for the exchange-correlation term of the Kohn-Sham approach. The resulting exchange-correlation potential is able to…
Motivated by recent observations of symmtry broken phases in lightly-doped multilayer graphene, we investigate magnetic phase transitions in a generalized electron gas model with four-component electron spin. This model simplifies the…
The effect of long-ranged Coulomb interaction on the low energy properties (momentum distribution function, density of states, electron spectral function, and $4k_F$ correlation function) of one-dimensional electron systems is determined…
Standard approximations for the exchange-correlation (XC) functional in Kohn-Sham density functional theory (KS-DFT) typically lead to unacceptably large errors when applied to strongly-correlated electronic systems. Partition-DFT (PDFT) is…
We develop a quantum kinetic theory of two-dimensional electron gases in which exchange is treated self-consistently at the Hartree-Fock level and enters as a nonlocal, momentum-dependent field in phase space. By starting from the Coulomb…
From a simplified version of the mathematical structure of the strong coupling limit of the exact exchange-correlation functional, we construct an approximation for the electronic repulsion energy at physical coupling strength, which is…
The large-$Z$ asymptotic expansion of atomic energies has been useful in determining exact conditions for corrections to the local density approximation in density functional theory. The correction for exchange is fit well with a leading $Z…
We put forward new approach for the development of a non-local density functional by a direct modeling of the shape of exchange-correlation (xc) hole in inhomogeneous systems. The functional is aimed at giving an accurate xc-energy and an…
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…
An explicitly orbital-dependent correlation energy functional is proposed, which is to be used in combination with the orbital-dependent exchange energy functional in energy-band calculations. It bears a close resemblance to the…
We reexamine the recently introduced basis-set correction theory based on density-functional theory consisting in correcting the basis-set incompleteness error of wave-function methods using a density functional. We use a one-dimensional…
Motivated by evidence of local electron-electron attraction in experiments on disordered insulating films, we propose a new two-component Coulomb glass model that combines strong disorder and long-range Coulomb repulsion with the additional…
A density functional theory is developed for fermions in one dimension, interacting via a delta-function. Such systems provide a natural testing ground for questions of principle, as the local density approximation should work well for…
The construction of density-functional approximations is explored by modeling the adiabatic connection em locally, using energy densities defined in terms of the electrostatic potential of the exchange-correlation hole. These local models…
The exchange-correlation energy in Kohn-Sham density functional theory can be expressed exactly in terms of the change in the expectation of the electron-electron repulsion operator when, in the many-electron hamiltonian, this same operator…
A new class of orbital-dependent exchange-correlation (xc) potentials for applications in noncollinear spin-density-functional theory is developed. Starting from the optimized effective potential (OEP) formalism for the exact exchange…
We investigate the ground-state properties of monolayer MoS$_2$ incorporating the Coulomb interaction together with a short-range intervalley interaction between charged particles between two valleys within the Hartree-Fock approximation.…
We use a mean-field (Hartree-like) approach to study the conductance of a strongly localized electron system in two dimensions. We find a crossover between a regime where Coulomb interactions modify the conductance significantly to a regime…