Related papers: Efficient evaluation of two-center Gaussian integr…
Gaussian Quadrature is a well known technique for numerical integration. Recently Gaussian quadrature with respect to discrete measures corresponding to finite sums have found some new interest. In this paper we apply these ideas to…
In this work, simple exact results are presented for summations in two-particle potential with long-range interactions. Polygamma function is used to evaluate summations. Results are found when a periodic media is consider. Periodic…
We show how the integral formula of Poisson for holomorphic functions on the right half plane can be used to quickly evaluate certain integrals from the Table of Gradshteyn and Ryzhik. In addition, we prove a version of this formula for…
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 report an implementation of the McMurchie-Davidson (MD) algorithm for 3-center and 4-center 2-particle integrals over Gaussian atomic orbitals (AOs) with low and high angular momenta $l$ and varying degrees of contraction for graphical…
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…
Estimating the number of components is a fundamental challenge in unsupervised learning, particularly when dealing with high-dimensional data with many components or severely imbalanced component sizes. This paper addresses this challenge…
The quasi-2D electrostatic systems, characterized by periodicity in two dimensions with a free third dimension, have garnered significant interest in many fields. We apply the sum-of-Gaussians (SOG) approximation to the Laplace kernel,…
Evaluating the Torontonian function is a central computational challenge in the simulation of Gaussian Boson Sampling (GBS) with threshold detection. In this work, we propose a recursive algorithm providing a polynomial speedup in the exact…
In this work we show a rational approximation of the Dawson's integral that can be implemented for high-accuracy computation of the complex error function in a rapid algorithm. Specifically, this approach provides accuracy exceeding $\sim…
We propose efficient classical algorithms which (strongly) simulate the action of bosonic linear optics circuits applied to superpositions of Gaussian states. Our approach relies on an augmented covariance matrix formalism to keep track of…
The reciprocal square root is an important computation for which many very sophisticated algorithms exist (see for example \cite{863046,863031} and the references therein). In this paper we develop a simple differential compensation (much…
We present a novel probabilistic programming framework that couples directly to existing large-scale simulators through a cross-platform probabilistic execution protocol, which allows general-purpose inference engines to record and control…
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 derive a formalism, the separation method, for the efficient and accurate calculation of two-body matrix elements for a Gaussian potential in the cylindrical harmonic-oscillator basis. This formalism is of critical importance for…
A Gaussian Cox process is a popular model for point process data, in which the intensity function is a transformation of a Gaussian process. Posterior inference of this intensity function involves an intractable integral (i.e., 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…
We present a novel approach to Gaussian Berezin correlation functions. A formula well known in the literature expresses these quantities in terms of submatrices of the inverse matrix appearing in the Gaussian action. By using a recently…
We review the literature on algorithms for estimating the index space in a multi-index model. The primary focus is on computationally efficient (polynomial-time) algorithms in Gaussian space, the assumptions under which consistency is…
Reciprocal space methods for solving Poisson's equation for finite charge distributions are investigated. Improvements to previous proposals are presented, and their performance is compared in the context of a real-space density functional…