相关论文: Three- and four-electron integrals involving Gauss…
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…
In the spirit of the Head-Gordon-Pople algorithm, we report vertical, transfer and horizontal recurrence relations for the efficient and accurate computation of four-electron integrals over Gaussian basis functions. Our recursive approach…
We present analytical formulas for the calculation of the two-center two-electron integrals in the basis of Slater geminals and products of Slater orbitals. Our derivation starts with establishing a inhomogeneous fourth-order ordinary…
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…
Evaluation of basic integrals over Gaussian functions, traditionally utilized for electronic structure computations on molecules and solids, is discussed in a pedagogical form.
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…
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…
The ionization by photon or electron impact of the inner (2a1) and outer (1t2) valence orbitals of the CH4 molecule is investigated theoretically. In spite of a number of approximations, including a monocentric approach and a rather simple…
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…
In this article, we explore a series of elementary yet insightful results involving integrals related to Gaussian sums. Using techniques rooted in classical calculus, we derive several identities and evaluate nontrivial definite integrals…
Highly oscillatory integrals of composite type arise in electronic engineering and their calculations is a challenging problem. In this paper, we propose two Gaussian quadrature rules for computing such integrals. The first one is…
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…
Analytical formulas for some useful three-particles integrals are derived. Many of these integrals include Bessel and/or trigonometric functions of one and two interparticle (relative) coordinates $r_{32}, r_{31}$ and $r_{21}$. The formulas…
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…
A general procedure for the optimization of atomic density-fitting basis functions is designed with the balance between accuracy and numerical stability in mind. Given one-electron wavefunctions and energies, weights are assigned to the…
We introduce a new basis function (the spherical gaussian) for electronic structure calculations on spheres of any dimension $D$. We find \alert{general} expressions for the one- and two-electron integrals and propose an efficient…
Equal temperament, in which semitones are tuned in the irrational ratio of $2^{1/12} : 1$, is best seen as a serviceable compromise, sacrificing purity for flexibility. Just intonation, in which intervals are given by products of powers of…
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…
Gausslets are one of the few basis constructions for electronic structure that combine locality, orthonormality, variable resolution, and an accurate diagonal approximation for the electron-electron interaction, but the original…
We introduce highly local basis sets for electronic structure which are very efficient for correlation calculations near the complete basis set limit. Our approach is based on gausslets, recently introduced wavelet-like smooth orthogonal…