Related papers: Optimized effective potential method with exact ex…
The self-consistent random phase approximation (RPA) based on a correlated realistic nucleon-nucleon interaction is used to evaluate correlation energies in closed-shell nuclei beyond the Hartree-Fock level. The relevance of contributions…
We present a theoretical study on the response properties to an external electric field of strongly correlated one-dimensional metals. Our investigation is based on the recently developed Bethe-Ansatz local density approximation (BALDA) to…
A combination of density functional theory in its local density approximation (LDA) with k- and $\omega $ dependent self-energy found from fluctuational-exchange-type random phase approximation (FLEX-RPA) is utilized here to study…
Exchange-correlation potentials vxc and energy densities exc are derived for integer and fractional electron counts using an orbital-averaged Kohn-Sham inversion procedure. The reference densities for inversion come from full configuration…
Local-spin-density functional calculations may be affected by severe errors when applied to the study of magnetic and strongly-correlated materials. Some of these faults can be traced back to the presence of the spurious self-interaction in…
We model the exchange-correlation (XC) energy density of the Si crystal and atom as calculated by variational Monte Carlo (VMC) methods with a gradient analysis beyond the local density approximation (LDA). We find the Laplacian of the…
The modified Becke-Johnson meta-GGA potential of density functional theory has been shown to be the best exchange-correlation potential to determine band gaps of crystalline solids. However, it cannot be consistently used for the electronic…
An exchange energy functional is proposed and tested for obtaining a class of excited-state energies using density-functional formalism. The functional is the excited-state counterpart of the local-density approximation functional for the…
Methods for estimating the correlation energy of molecules and other electronic systems are discussed based on the assumption that the correlation energy can be partitioned between atomic regions. In one method, the electron density is…
In wavefunction-based $\textit{ab-initio}$ quantum mechanical calculations, achieving absolute convergence with respect to the one-electron basis set is a long-standing challenge. In this work, using the random phase approximation (RPA)…
We report the successful adaptation of the quasi-boson approximation, a technique traditionally employed in nuclear physics, to the analysis of the two-dimensional electron gas. We show that the correlation energy estimated from this…
In the framework of ab initio dynamical mean field theory for realistic electronic structure calculations a new perturbation scheme which combine the T-matrix and fluctuating exchange approximations has been proposed. This method is less…
The exact-exchange (EXX) potential, which is obtained by solving the optimized-effective potential (OEP) equation, is compared to various approximate semilocal exchange potentials for a set of selected solids (C, Si, BN, MgO, Cu$_{2}$O, and…
First-principles dynamical CPA (Coherent-Potential Approximation) for electron correlations has been developed further by taking into account higher-order dynamical corrections with use of the asymptotic approximation. The theory is applied…
We present the Electronic Tensor Reconstruction Algorithm (ELECTRA) - an equivariant model for predicting electronic charge densities using floating orbitals. Floating orbitals are a long-standing concept in the quantum chemistry community…
An exchange energy functional is proposed and tested for obtaining a class of excited-state energies using density functional formalism. The functional is the excited-state counterpart of the local-density approximation functional for the…
We train a neural network as the universal exchange-correlation functional of density-functional theory that simultaneously reproduces both the exact exchange-correlation energy and potential. This functional is extremely non-local, but…
Self-interactions (SIs) are a major problem in density functional approximations and the source of serious divergence from experimental results. Here, we propose to optimize density functional total energies in terms of the effective local…
A functional $E_{xc}[\rho(\r,\epsilon)]$ is presented, in which the exchange and correlation energy of an electron gas depends on the local density of occupied states. A simple local parametrization scheme is proposed, entirely from first…
The direct random-phase approximation (dRPA) is used to calculate and compare atomization energies for the HEAT set and 10 selected molecules of the G2-1 set using both plane waves and Gaussian-type orbitals. We describe detailed procedures…