Related papers: Recurrence relations for four-electron integrals o…
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 report the three main ingredients to calculate three- and four-electron integrals over Gaussian basis functions involving Gaussian geminal operators: fundamental integrals, upper bounds, and recurrence relations. In particular, we…
Recursion relations for Hylleraas three-electron integral are obtained in a closed form by using integration by parts identities. Numerically fast and well stable algorithm for the calculation of the integral with high powers of…
Various properties of the general two-center two-electron integral over the explicitly correlated exponential function are analyzed for the potential use in high precision calculations for diatomic molecules. A compact one dimensional…
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…
A numerical approach to compute tensor integrals in one-loop calculations is presented. The algorithm is based on a recursion relation which allows to express high rank tensor integrals as a function of lower rank ones. At each level of…
Formulas are presented for the recursive generation of four-body integrals in which the integrand consists of arbitrary integer powers (>= -1) of all the interparticle distances r_ij, multiplied by an exponential containing an arbitrary…
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…
In this paper we outline the most general and universal algorithmic approach to reduction of loop integrals to basic integrals. The approach is based on computation of Groebner bases for recurrence relations derived from the integration by…
By using Poisson's summation formula, we calculate periodic integrals over Gaussian basis functions by partitioning the lattice summations between the real and reciprocal space, where both sums converge exponentially fast with a large…
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…
Recursion formulae are derived for the calculation of two centre matrix elements of a radial function in relativistic quantum mechanics. The recursions are obtained between not necessarily diagonal radial eigensates using arbitrary radial…
A program for molecular calculations with B functions is reported and its performance is analyzed. All the one- and two-center integrals, and the three-center nuclear attraction integrals are computed by direct procedures, using previously…
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 present a new adaptive method for electronic structure calculations based on novel fast algorithms for reduction of multivariate mixtures. In our calculations, spatial orbitals are maintained as Gaussian mixtures whose terms are selected…
It can be argued that electron correlation, as a concept, deserves the same prominence in general chemistry as molecular orbital theory. We show how it acts as Nature's "chemical glue" at both the molecular and supramolecular levels.…
We derive general tree-level recursion relations for amplitudes which include massive propagating particles. As an illustration, we apply these recursion relations to scattering amplitudes of gluons coupled to massive scalars. We provide…
High-order derivatives of Green's functions are a key ingredient in Taylor-based fast multipole methods, Barnes-Hut $n$-body algorithms, and quadrature by expansion (QBX). In these settings, derivatives underpin either the formation,…
Drachmann's regularization approach is implemented for floating explicitly correlated Gaussians (fECGs) and molecular systems. Earlier applications of drachmannized relativistic corrections for molecular systems were hindered due to the…
In a previous work, we developed an algorithm for the computation of incomplete Bessel functions, which pose as a numerical challenge, based on the $G_{n}^{(1)}$ transformation and Slevinsky-Safouhi formula for differentiation. In the…