Related papers: Core level binding energies in solids from first-p…
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 present an analytic ansatz to find the effective electrostatic potential and Coulomb correlations in multicenter problems, specifically homogeneous and doped clusters of metal atoms. The approach is based on a quasi-classical…
Binding energies and other global properties of nuclei in the middle of the $pf$ shell, such as M1, E2 and Gamow-Teller sum rules, have been obtained using a new Shell Model code (NATHAN) written in quasi-spin formalism and using a…
Variational calculations of ground-state properties of $^4$He, $^{16}$O, and $^{40}$Ca are carried out employing realistic phenomenological two- and three-nucleon potentials. The trial wave function includes two- and three-body correlations…
Using effective field theory for a proton and antiproton bound in a Coulomb potential, the shift of the ground state energy level is calculated to arbitrary order in the scattering length. Including the next order contact interaction, the…
We implement and benchmark the frozen core approximation, a technique commonly adopted in electronic structure theory to reduce the computational cost by means of mathematically fixing the chemically inactive core electron states. The…
One reason that free energy difference calculations are notoriously difficult in molecular systems is due to insufficient conformational overlap, or similarity, between the two states or systems of interest. The degree of overlap is…
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…
The Coulomb contribution to the temperature-dependent rate of momentum transfer, $1/\tau_D$, between two electron systems in parallel layers is determined by setting up two coupled Boltzmann equations, with the boundary condition that no…
The lattice fluid model of the system with short range and long range Coulomb interactions is suggested. In the framework of the collective variables method, the screening of the Coulomb interactions in the bulk is considered. It is shown…
We report calculations of Delbr\"uck scattering that include all-order Coulomb corrections for photon energies above the threshold of electron-positron pair creation. Our approach is based on the application of the Dirac-Coulomb Green…
The effective on-site Coulomb interaction (Hubbard $U$) between localized \textit{d} electrons in 3\textit{d}, 4\textit{d}, and 5\textit{d} transition metals is calculated employing a new parameter-free realization of the constrained…
A new method to determine electron correlation energy is described. This method is based on a better representation of the potential due to interacting electrons that is obtained by specifying both the average and standard deviation. The…
A method for the calculation of the damping rate due to electron-hole pair excitation for atomic and molecular motion at metal surfaces is presented. The theoretical basis is provided by Time Dependent Density Functional Theory (TDDFT) in…
The derivative discontinuity of the exchange-correlation functional of density-functional theory is cast as the difference of two types of electron affinities. We show that standard Kohn-Sham calculations can be used to calculate both…
We consider a system of two-dimensional electrons strongly localized by disorder. Interactions create a gap in the average tunneling density of states $\nu(E)$ at energies, E, close to the Fermi level. We derive a system of self-consistent…
Semi-empirical mass formula of the atomic nucleus describe binding energies of the nuclei. In the simple form of this formula, there are five terms related to the properties of the nuclear structure. The coefficients in each terms can be…
Defects in 2D materials are becoming prominent candidates for quantum emitters and scalable optoelectronic applications. However, several physical properties that characterize their behavior, such as charged defect ionization energies, are…
Using the Wentzel-Kramers-Brillouin method, we derive a modified form of the Thomas-Fermi approximation to electron density. This new result enables us to calculate the details of the self-consistent ion cores, as well as the ionization…
We perform exact coupled-channels calculations, taking into account properly the effects of Coulomb coupling and the finite excitation energy of collective excitations in the colliding nuclei, for three Fm formation reactions, $^{37}$Cl +…