Related papers: Evaluation of three-center two-electron repulsion …

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…

We consider the correlation functions of Coulomb branch operators in four-dimensional N=2 Superconformal Field Theories (SCFTs) involving exactly one anti-chiral operator. These extremal correlators are the "minimal" non-holomorphic local…

Spherical Bessel functions appear commonly in many areas of physics wherein there is both translation and rotation invariance, and often integrals over products of several arise. Thus, analytic evaluation of such integrals with different…

Corrections to the superallowed beta decay matrix elements are evaluated in perturbation theory using the notion of the isovector monopole resonance. The calculation avoids the separation into different contributions and thus presents a…

A Kepler solver is an analytical method used to solve a two-body problem. In this paper, we propose a new correction method by slightly modifying the Kepler solver. The only change to the analytical solutions is that the obtainment of the…

To improve the efficiency of Gaussian integral evaluation on modern accelerated architectures FLOP-efficient Obara-Saika-based recursive evaluation schemes are optimized for the memory footprint. For the 3-center 2-particle integrals that…

Three-centre nuclear attraction integrals, which arise in density functional and \textit{ab initio} calculations, are one of the most time-consuming computations involved in molecular electronic structure calculations. Even for relatively…

The expensive cost of computing exact exchange in periodic systems limits the application range of density functional theory with hybrid functionals. To reduce the computational cost of exact change, we present a range-separated algorithm…

Account of an intrinsic spin-orbit coupling in the valence bands of common semiconductors yields the scalar spin-orbit-rotation term in the effective-mass Hamiltonian of the conduction-band electron. This result is obtained within the…

We report on our analysis of the Coulomb singularity problem in the frame of the coupled channel scattering theory including spin-orbit interaction. We assume that the coupling between the partial wave components involves orbital angular…

We present enhancements to the computational efficiency of exact exchange calculations using the density matrix and local support functions. We introduce a numerical method which avoids the explicit calculation the four-center two-electron…

We perform a detailed analysis of the different types of orbits in the Coulomb Quantum Orbit Strong-field Approximation (CQSFA), ranging from direct to those undergoing hard collisions. We show that some of them exhibit clear counterparts…

The contour integrals, occurring in the arbitrary-order phase-integral quantization conditions given in a previous paper, are in the first- and third-order approximations expressed in terms of complete elliptic integrals in the case that…

Straight line trajectories are commonly used in semi-classical calculations of the first-order Coulomb excitation cross section at intermediate energies, and simple corrections are often made for the distortion of the trajectories that is…

We investigate the existence of resonances for two-centers Coulomb systems with arbitrary charges in two dimensions, defining them in terms of generalised complex eigenvalues of a non-selfadjoint deformation of the two-centers Schr\"odinger…

Two independent calculations of proton-deuteron elastic scattering observables including Coulomb repulsion between the two protons are compared in the proton lab energy region between 3 MeV and 65 MeV. The hadron dynamics is based on the…

An analytical expression for the transfer integral HAB between the localized magnetic orbitals in superexchange-coupled dimers as a function of the type of atoms and geometry of the molecule has been derived by explicitly including orbital…

A closed form expression for the three-electron Hylleraas integral involving the inverse quadratic power of one inter-particle coordinate is obtained, and recursion relations are derived for positive powers of other coordinates. This result…

The author suggests an approach based on the separation of total energy of multielectron systems into the semi-classical Coulomb part and the non-classical additional part. This approach allows on the one hand to simplify calculations and…

We calculate in a linear response the admittance of a quantum dot out of equilibrium. The interaction between two electrons with opposite spins simultaneously residing on the resonant level is modeled by an Anderson Hamiltonian. The…