Related papers: Unified Analytic Electron Interaction Integrals Ov…
We review the Laporta algorithm for the reduction of scalar integrals to the master integrals and the differential equations technique for their evaluation. We discuss the use of the basis of harmonic polylogarithms for the analytical…
The ion-induced long-range orientational order between water molecules recently observed in second harmonic scattering experiments and illustrated with large scale molecular dynamics simulations is quantitatively explained using the…
An explicitly orbital-dependent correlation energy functional is proposed, which is to be used in combination with the orbital-dependent exchange energy functional in energy-band calculations. It bears a close resemblance to the…
Gausslets are one of the few basis constructions for electronic structure that combine locality, orthonormality, variable resolution, and an accurate diagonal approximation for the electron-electron interaction, but the original…
Quantum--Mechanical methods that are both computationally fast and accurate are not yet available for electronic excitations having charge transfer character. In this work, we present a significant step forward towards this goal for those…
We obtain a microscopic description of the interaction between electron spins in bulk semiconductors and in pairs of semiconductor quantum dots. Treating the k.p band mixing and the Coulomb interaction on the same footing, we obtain in the…
This is a critical reconsideration of the standard way of account for Coulomb-nuclear interference in elastic scattering amplitude.
A fully analytical approach based on the equation of motion technique to investigate the spectral properties and orbital occupations in an interacting double quantum dot in equilibrium is presented. By solving a linear system for the…
We derive an accurate molecular orbital based expression for the coherent time evolution of a two-electron wave function in a quantum dot molecule where the electrons interact with each other, with external time dependent electromagnetic…
A scaling theory is used to study the low energy physics of electron-electron interactions in a double quantum dot. We show that the fact that electrons are delocalized over two quantum dots does not affect the instability criterion for the…
We present a simple and efficient method to incorporate anharmonic effects in the vibrational \textcolor{black}{analyses} of molecules within density functional theory (DFT) calculations. This approach is closely related to the traditional…
The need for accurate calculations on atoms and diatomic molecules is motivated by the opportunities and challenges of such studies. The most commonly-used approach for all-electron electronic structure calculations in general - the linear…
New ways to treat electron correlation in electronic structure problems are discussed in the context of many-electron theory. The present work focuses primarily on static correlation. In related work, a method for including dynamical…
Particle-core interaction is the well-developed model of halo formation in high-intensity beams. In present paper an analytical solution for averaged single particle dynamics around uniformly charged beam core is obtained. The problem is…
We study integrable models for electrons in metals when the single particle spectrum is discrete. The electron-electron interactions are BCS-like pairing, Coulomb repulsion, and spin exchange coupling. These couplings are, in general,…
We present a semiclassical S-matrix study of inelastic collinear electron-hydrogen scattering. A simple way to extract all necessary information from the deflection function alone without having to compute the stability matrix is described.…
We theoretically characterize interactions, energetics, and chemical reaction paths in ionic two-body and three-body systems of alkali-metal and alkaline-earth-metal atoms in the context of modern experiments with cold hybrid ion-atom…
We consider a superintegrable Hamiltonian system in a two-dimensional space with a scalar potential that allows one quadratic and one cubic integral of motion. We construct the most general associative cubic algebra and we present specific…
Very accurate wave functions are calculated for small transition metal oxide molecules. These wave functions are decomposed using reduced density matrices to study the underlying correlation of electrons. The correlation is primarily of…
Coulomb interaction between electrons on p-orbitals of oxygen atom in strongly correlated compounds is not negligible, since its value (U_p) has comparable order of magnitude with the value of Coulomb interaction on d-orbitals of transition…