相关论文: JRAF: A Julia Package for Computation of the Relat…
The auxiliary functions provide efficient computation of integrals arising at the self-consistent field (SCF) level for molecules using Slater-type bases. This applies both in relativistic and non-relativistic electronic structure theory.…
This work describes the fully analytical method for calculation of the molecular integrals over Slater-type orbitals with non-integer principal quantum numbers. These integrals are expressed through relativistic molecular auxiliary…
The Slater-type orbital basis with non-integer principal quantum numbers is a physically and mathematically motivated choice for molecular electronic structure calculations in both non-relativistic and relativistic theory. The…
The two-center two-electron Coulomb and hybrid integrals arising in relativistic and nonrelativistic ab-initio calculations of molecules are evaluated over the non-integer Slater-type orbitals via ellipsoidal coordinates. These integrals…
Dirac-Coulomb type differential equation and its solution relativistic exponential-type spinor orbitals are introduced. They provide a revised form for operator invariants, namely Dirac invariants, simplifying the treatment of the angular…
RelativisticDynamics.jl is an open-source Julia package for relativistic spin-orbital dynamics in the gravitational strong-field of a Kerr spacetime. Existing codes for modelling the dynamics of spinning objects like pulsars in the…
DiracBilinears.jl is a Julia package for computing Dirac bilinears, which are fundamental physical quantities of electrons in relativistic quantum theory, using first-principles calculations for solids. In relativistic quantum theory, 16…
The electron repulsion integrals over the Slater-type orbitals with non-integer principal quantum numbers are considered. These integrals are useful in both non-relativistic and relativistic calculations of many-electron systems. They…
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…
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}…
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…
The Slater orbitals are the natural basis functions in quantum molecular calculations. Three-center repulsion Coulomb-exchange integrals over Slater orbitals are evaluated analytically with arbitrary orbital exponents, first for linear…
The use of Slater-type spinor orbitals in algebraic solution of the Dirac equation is investigated. The one- and two-center integrals constitute the matrix elements arising in generalized eigenvalue equation for one-electron atoms and…
The authors in their previous papers obtained compact, arbitrarily accurate expressions for two-center one- and two-electron relativistic molecular integrals expressed over Slater-type orbitals. In this present study, the accuracy limits of…
The polylogarithm function is one of the constellation of important mathematical functions. It has a long history, and many connections to other special functions and series, and many applications, for instance in statistical physics.…
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…
Basic computer arithmetic operations, such as $+$, $\times$, or $\div$ are correctly rounded, whilst mathematical functions such as $e^x$, $\ln(x)$, or $\sin(x)$ in general are not, meaning that separate implementations may provide…
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 sets of radial parts of nonrelativitistic exponential type orbitals (2,1, 0, 1, 2, ...) and spinor type tensor spherical harmonics of rank s the new formulae for the 2(2s+1)-component relativistic spinors…
Alternative expressions for calculating the oblate spheroidal radial functions of both kinds R1ml and R2ml are shown to provide accurate values over very large parameter ranges using 64 bit arithmetic, even where the traditional expressions…