Related papers: Evaluation of three-center two-electron repulsion …
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…
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…
The well-known spatial integration schemes in molecular electronic structure theory, immune to cusps and point singularities of some kind at atomic positions, use a set of weighting functions to split the integrand into a sum of…
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 have developed a McMurchie-Davidson-like recursion formula for efficient evaluation of the Coulomb attraction and interaction matrix elements between two-dimensional primitive Cartesian Gaussian type orbitals. We also present recurrence…
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…
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…
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…
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…
Complete orthonormal sets of exponential-type orbitals with non-integer principal quantum numbers are discussed as basis functions in non-relativistic Hartree-Fock-Roothaan electronic structure calculations of atoms. A method is proposed to…
On the basis of the multi-orbital dynamical mean field theory, a three-orbital Hubbard model with a relativistic spin-orbit coupling (SOC) is studied at five electrons per site. The numerical calculations are performed by employing the…
In this paper, the Slater integrals for a screened Coulomb interaction of the the Yukawa form are calculated and by fitting the Thomas-Fermi wavevector, good agreement is obtained with experiment for the multiplet spectra of $Pr^{3+}$ and…
A new estimator for three-center two-particle Coulomb integrals is presented. Our estimator is exact for some classes of integrals and is much more efficient than the standard Schwartz counterpart due to the proper account of distance…
We present a novel route to constructing cost-efficient semi-empirical approximations for the non-additive kinetic energy in subsystem density functional theory. The developed methodology is based on the use of Slater determinants composed…
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…
Relativistic correction to the Coulomb interaction is considered for strongly correlated electron orbitals. The atomic representation of the Coulomb-Breit interaction and its physical origin are clarified, to generalize a concept of 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 obtain analytic expressions for the third-order corrections due to the strong interaction Coulomb potential to the S-wave Green function, energy levels and wave functions at the origin for arbitrary principal quantum number n. Together…
In this paper we present results of ab-initio calculations for the beryllium dimer with basis set of Slater-type orbitals (STOs). Nonrelativistic interaction energy of the system is determined using the frozen-core full configuration…
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…