Related papers: Pseudopotential for Many-Electron Atoms

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 bound states of a system consisting of two heavy identical atoms and one light electron interacting through the finite-range pairwise potentials are explored, focusing on their dependence on the electron-atom scattering length. In the…

When atoms are organized into a crystal, the single-electron energy levels of individual atoms form energy bands. However, there also exist electron-pair states in atoms. We found previously that the counterpart of these electron-pair…

Calculations of the ground state of inhomogeneous many-electron systems involve a solving of the Poisson equation for Coulomb potential and the Schroedinger equation for single-particle orbitals. Due to nonlinearity and complexity this set…

We develop an approximate model for the process of direct (nonsequential) two-photon double ionization of atoms. Employing the model, we calculate (generalized) total cross sections as well as energy-resolved differential cross sections of…

Core-polarization interactions are investigated in low-energy electron elastic scattering from the atoms In,Sn,Eu,Au and At through the calculation of their electron affinities. The complex angular momentum method wherein is embedded the…

A theory of electron detachment from atoms or negative ions by a superposition of a static and a laser (or, more generally, ac) fields, parallel to each other, is developed in the case when the photon energy and the field amplitude are much…

Electron transfer with changing occupation in the 4f subshell poses a considerable challenge for quantitative predictions in quantum chemistry. Using the example of cerium oxide, we identify the main deficiencies of common…

We demonstrate a general three-dimensional semiclassical model as a powerful technique for the study of correlated multi-electron escape in atoms driven by infrared laser pulses at intensities where electron-electron correlation prevails.…

We formulate a general three-dimensional semiclassical model for the study of correlated multielectron escape during fragmentation of molecules driven by intense infrared laser pulses, while fully accounting for the magnetic field of the…

We substantiate the need for account of the proper electromagnetic field of the electron in the canonical problem of hydrogen in relativistic quantum mechanics. From mathematical viewpoint, the goal is equivalent to determination of the…

In this work we define single-particle potentials for a positron and a positronium atom interacting with light atoms (H, He, Li and Be) by inverting a single-particle Schr\"odinger equation. For this purpose, we use accurate energies and…

We suggest to include the density of electron charge explicitly in the electron potential of density functional theory, rather than implicitly via exchange-correlation functionals. The advantages of the approach are conceptual and…

Electron parallel closures for heat flow, viscosity, and friction force are expressed as kernel-weighted integrals of thermodynamic drives, the temperature gradient, relative electron-ion flow velocity, and flow-velocity gradient. Simple,…

We use a nonlinear Schroedinger-Poisson equation to describe two interacting electrons with opposite spins confined in a parabolic potential, a quantum dot. We propose an effective form of the Poisson equation taking into account the…

This paper describes the effects of electronic nonequilibrium in a simulation of ultrafast laser irradiation of materials. The simulation scheme based on tight-binding molecular dynamics, in which the electronic populations are traced with…

The electric polarizability of mesons, in particular, that of the charged pion, is studied in the framework of a semirelativistic description of hadrons as bound states of valence quarks in terms of a Hamiltonian composed of the…

Exploratory variational pseudopotential density functional calculations are performed for the electronic properties of many-electron systems in the 3D cartesian coordinate grid (CCG). The atom-centered localized gaussian basis set,…

The formulation of a suitable nonlocal model potential for electron exchange is presented, checked with electron-hydrogen and electron-helium scattering, and applied to the study of elastic and inelastic scattering and ionization of ortho…

An effective theory of the excited states of positronium is derived and some of its consequences are explored. At large physical separation, the binding of the electron and positron is assumed to be described completely by QED, whereas all…