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A realistic evaluation of Coulomb potential has been made for some selected nuclei using the available model-independent data for the charge density and the recent development of Coulomb energy-density functional. Within the Woods-Saxon…
The study of isolated defects in solids is a natural target for classical or quantum embedding methods that treat the defect at a high level of theory and the rest of the solid at a lower level of theory. Here, in the context of…
The density functional determining the Coulomb energy of nuclei is calculated to the first order in $e^2$. It is shown that the Coulomb energy includes three terms: the Hartree energy; the Fock energy; and the correlation Coulomb energy…
A variational approach is used to calculate free energy and conformational properties in polyelectrolytes. The true bond and Coulomb potentials are approximated by a trial isotropic harmonic energy containing monomer-monomer force constants…
The quantitative evaluation of the carbon hybridization state by X-ray photoelectron spectroscopy (XPS) has been a surface-analysis problem for the last three decades due to the challenges associated with the unambiguous identification of…
Separating the Coulomb potential into short-range and long-range components enables the use of different electron repulsion integral algorithms for each component. The short-range part can be efficiently computed using the analytical…
In the context of inhomogeneous one-dimensional finite systems, recent numerical advances [Phys. Rev. B 103, 125155 (2021)] allow us to compute the exact coupling-constant dependent exchange-correlation kernel…
The many-body Coulomb repulsive energy of strictly correlated electrons provides direct information of the exact Hohenberg-Kohn exchange-correlation functional in the strong interaction limit. Until now the treatment of strictly correlated…
The energy dependence and intensity of Coulomb interaction between quasiparticles in metallic wires is obtained from two different methods: determination of the temperature dependence of the phase coherence time from the magnetoresistance,…
We report on a methodology for the treatment of the Coulomb energy and potential in Kohn-Sham density functional theory that is free from self-interaction effects. Specifically, we determine the Coulomb potential given as the functional…
Recent experiments on the laser-induced resonant annihilation provide a precise measurement of transition energies of antiprotonic helium atoms. Relativistic corrections of an order of $\alpha ^2$ to the pure Coulomb interaction will be…
The second Born corrections to the electrical and thermal conductivities are calculated for the dense matter in the liquid metal phase for various elemental compositions of astrophysical importance. Inclusion up to the second Born…
We present a new method for realizing the adiabatic connection approach in density functional theory, which is based on combining accurate variational quantum Monte Carlo calculations with a constrained optimization of the ground state…
We present a simple method for determination of absolute vibrational numbering of isolated near dissociation levels in diatomic molecules, usually observed in cold physics experiments. The method is based on the isotope shift and works even…
The all-order correlation potential method of accurate atomic structure calculations for atoms with one external electron is extended to include one more class of correlation diagrams to all orders. These are the so-called ladder diagrams…
We present accurate many-body results of the electronic densities in several solid materials, including Si, NaCl, and Cu. These results are obtained using the ab initio auxiliary-field quantum Monte Carlo (AFQMC) method working in a…
Nowadays pseudopotential density-functional theory calculations constitute the standard approach to tackle solid-state electronic problems. These rely on distributed pseudopotential tables that were built from all-electron atomic…
The superconducting transition temperatures of high-Tc compounds based on copper, iron, ruthenium and certain organic molecules are discovered to be dependent on bond lengths, ionic valences, and Coulomb coupling between electronic bands in…
In the framework of Density Functional Theory with Strongly Correlated Electrons we consider the so called bond dissociating limit for the energy of an aggregate of atoms. We show that the multi-marginals optimal transport cost with…
We present first-principles calculations of the rate of energy exchanges between electrons and ions in nonequilibrium warm dense plasmas, liquid metals and hot solids, a fundamental property for which various models offer diverging…