Related papers: Two Avenues to Self-Interaction Correction within …
We formulate a set of equations that facilitate an exact numerical solution of the Kohn-Sham potential for a finite Hubbard chain with nearest neighbour hopping and arbitrary site potentials. The approach relies on a mapping of the…
The reconstruction of the exchange-correlation potential from accurate ab initio electron densities can provide insights into the limitations of the currently available approximate functionals and provide guidance for devising improved…
Uniqueness of effective interaction defined in an extension of the Kohn-Sham theory is proved, if the model with a non-degenerate ground state exists and to reproduce a correlation function as well as the single-particle density of an…
In Paper I, the effective one-electron potentials (OEP) method was introduced and demonstrated as an efficient approach to reduce the computational cost of evaluation of the charge-transfer interaction energy within the effective fragment…
The grand canonical density functional theory for inhomogeneous systems of interacting bosons is developed in the effective action approach. The Legendre transform of the generating functional for Green's functions is used to define the…
Over the past few years it has been pointed out that direct inversion of accurate but approximate ground state densities leads to Kohn-Sham exchange-correlation (xc) potentials that can differ significantly from the exact xc potential of a…
Density functional theory has been an essential analysis tool for both theoretical and experimental chemists since accurate hybrid functionals were developed. Here we propose a local hybrid method derived from the optimized effective…
Model Hamiltonians with long-range interaction yield energies that are corrected taking into account the universal behavior of the electron-electron interaction at short range. Although the intention of the paper is to explore the…
The random phase approximation (RPA) systematically overestimates the magnitude of the correlation energy and generally underestimates cohesive energies. This originates in part from the complete lack of exchange terms, which would…
A semi-relativistic density-functional theory that includes spin-orbit couplings and Zeeman fields on equal footing with the electromagnetic potentials, is an appealing framework to develop a unified first-principles computational approach…
We introduce a new paradigm for finite and infinite strict-one-dimensional uniform electron gases. In this model, $n$ electrons are confined to a ring and interact via a bare Coulomb operator. In the high-density limit (small-$r_s$, where…
Density functionals with a range-separated treatment of the exchange energy are known to improve upon their semilocal forerunners and fixed-fraction hybrids. The conversion of a given semilocal functional into its short-range analog is not…
Self-interaction (SI) error, which results when exchange-correlation contributions to the total energy are approximated, limits the reliability of many density functional approximations. The Perdew-Zunger SI correction (PZSIC), when applied…
A new method for extracting ensemble Kohn-Sham potentials from accurate excited state densities is applied to a variety of two electron systems, exploring the behavior of exact ensemble density functional theory. The issue of separating the…
While in principle exact, Kohn-Sham density functional theory -- the workhorse of computational chemistry -- must rely on approximations for the exchange-correlation functional. Despite staggering successes, present-day approximations still…
A rigorous derivation of the density functional in the Hohenberg-Kohn theory is presented. With no assumption regarding the magnitude of the electric coupling constant $e^2$ (or correlation), this work provides a firm basis for…
We derive the second-order approximation (PT2) to the ensemble correlation energy functional by applying the G\"{o}rling-Levy perturbation theory on the ensemble density-functional theory (EDFT). Its performance is checked by calculating…
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…
There are several approximations to the exchange-correlation functional in density-functional theory that accurately predict total energy-related properties of many-electron systems, such as binding energies, bond lengths, and crystal…
The Coulomb exchange and correlation energy density functionals for electron systems are applied to nuclear systems. It is found that the exchange functionals in the generalized gradient approximation provide agreements with the exact-Fock…