Related papers: On the Evaluation of the electron repulsion integr…
We derive direct single-stage numerical evaluation of the electronic overlap integral between arbitrary atomic orbitals (including STOs). Integration is over cartesian co-ordinates, and replaces previous sums over 'special' functions. The…
In a recent paper Ozdogan (Z. Naturforsch, 59a(2004)743) published formulas for evaluating the two-center overlap and nuclear attraction integrals over integer and noninteger Slater type orbitals. The purpose of this article is to point out…
Few-body problems involving Coulomb or gravitational interactions between pairs of particles, whether in classical or quantum physics, are generally handled through a standard multipole expansion of the two-body potentials. We discuss an…
We present an efficient approach to evaluate two-center two-electron integrals with exponential functions and with an arbitrary polynomial in electron-nucleus and electron-electron distances. We show that the master integral with the single…
Some typical overlap/potential energy integrals which occur in the use of extended Hylleraas-configuration interaction (E-Hy-CI) functions with Slater-type orbital (STO) basis for two-electron atomic structure calculations, have been…
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…
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…
The method of evaluation outlined in a previous work has been utilized here to evaluate certain other three- electron and four- electron atomic integrals involving s Slater-type orbitals and exponential correlation with unlinked $r_{ij}$'s.…
Space-time multivectors in Clifford algebra (space-time algebra) and their application to nonlinear electrodynamics are considered. Functional product and infinitesimal operators for translation and rotation groups are introduced, where…
This work presents a detailed mathematical derivation of the hierarchically correlated orbital functional theory (HCOFT), a framework based on hypercomplex orbitals. Recent study [Phys. Rev. Lett. 133, 206402] has demonstrated that…
A coordinate space approach, based on that used by Efimov, is applied to three-body systems with contact interactions between pairs of particles. In systems with nonzero orbital angular momentum or with asymmetric spatial wave functions,…
A class of log-trigonometric integrals are evaluated in terms of elliptic functions. From this, by using the elliptic integral singular values, one can obtain closed form evaluations of integrals such as \[…
The new combined formulas have been established for the complex and real rotation-angular functions arising in the evaluation of two-center overlap integrals over arbitrary atomic orbitals in molecular coordinate system. These formulas can…
Integral representations of hypergeometric functions proved to be a very useful tool for studying their properties. The purpose of this paper is twofold. First, we extend the known representations to arbitrary values of the parameters and…
An analytical solution of the quantum problem of an electron on a spherical segment with angular confinement potential of the form of rectangular impenetrable walls is presented. It is shown that the problem is reduced to finding solution…
We present a new hybrid method to solve the relativistic Hartree-Fock-Roothan equations where the one- and two-electron radial integrals are evaluated numerically by defining the basis functions on a grid. This procedure reduces the…
By the use of complete orthonormal sets of nonrelativistic scalar orbitals introduced by the author in previous papers the new complete orthonormal basis sets for two-and four-component spinor wave functions, and Slater spinor orbitals…
We discuss the efficient computation of the auxiliary integrals that arise when resolutions of two-electron operators (specifically, the Coulomb and long-range Ewald operators) are employed in quantum chemical calculations. We derive a…
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…
We give a brief account of the key properties of elliptic hypergeometric integrals -- a relatively recently discovered top class of transcendental special functions of hypergeometric type. In particular, we describe an elliptic…