Related papers: On the Evaluation of the electron repulsion integr…
Calculations of the leading quantum electrodynamics effects in few electron systems involve singular matrix elements of the inter-electronic distances of the form $1/r_i^3$ and $1/r_{ij}^3$. Integrals that result when the nonrelativistic…
The resistance coefficients in screen Coulomb potential of stellar plasma are evaluated in high accuracy. I have analyzed the possible singularities in the integral of scattering angle. There are possible singularities in the case of…
We present a fast algorithm to calculate Coulomb/exchange integrals of prolate spheroidal electronic orbitals, which are the exact solutions of the single-electron, two-center Schr\"odinger equation for diatomic molecules. Our approach…
Using the complete orthonormal basis sets of nonrelativistic and quasirelativistic orbitals introduced by the author in previous papers for particles with arbitrary spin the new analytical relations for the -component relativistic tensor…
Using one-center expansion relations for the Slater type orbitals (STOs) of noninteger principal quantum numbers in terms of integer n STOs derived in this study with the help of - exponential type orbitals (-ETOs, the general formulas are…
Slater basis functions have desirable properties that can improve electronic structure simulations, but improved numerical integration methods are needed. This work builds upon the SlaterGPU library for evaluation of Hamiltonian matrix…
In a recent publication (Telhat Ozdogan, Int. J. Quantum Chem., 92 (2003) 419), we presented a unified algorithm for the evaluation of multicenter multielectron integrals over Slater type orbitals with noninteger principal quantum numbers,…
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 introduce an extended Kepler-Coulomb quantum model in spherical coordinates. The Schr\"{o}dinger equation of this Hamiltonian is solved in these coordinates and it is shown that the wave functions of the system can be expressed in terms…
A simple method is outlined for analytic evaluation of the basic 2-electron atomic integral with integrand containing products of atomic s-type Slater orbitals and exponentially correlated function of the form $r_{ij}…
We present a new reciprocal space analytical method to cutoff the long range interactions in supercell calculations for systems that are infinite and periodic in 1 or 2 dimensions, extending previous works for finite systems. The proposed…
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…
Explicitly-correlated F12 methods are becoming the first choice for high-accuracy molecular orbital calculations, and can often achieve chemical accuracy with relatively small gaussian basis sets. In most calculations, the many three- and…
We present a general methodology to evaluate matrix elements of the effective core potentials (ECPs) within one-electron basis set of Slater-type orbitals (STOs). The scheme is based on translation of individual STO distributions in the…
Addition theorems have been indispensable tools for the reduction of quantum transition amplitudes. They are normally utilized at the start of the process to move the angular dependence within plane waves and Coulomb potentials, and the…
Electron repulsion integral tensor has ubiquitous applications in quantum chemistry calculations. In this work, we propose an algorithm which compresses the electron repulsion tensor into the tensor hypercontraction format with…
Coulomb repulsion can, counterintuitively, mediate Cooper pairing via the Kohn-Luttinger mechanism. However, it is commonly believed that observability of the effect requires special circumstances -- e.g., vicinity of the Fermi level to van…
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 series expansion formulae are established for the one- and two-center charge densities over complete orthonormal sets of exponential type orbitals introduced by the author. Three-center overlap integrals of appearing in these relations…
We represent in this note the solutions of the electronic Schr\"odinger equation as traces of higher-dimensional functions. This allows to decouple the electron-electron interaction potential but comes at the price of a degenerate elliptic…