Related papers: Efficient evaluation of two-center Gaussian integr…
Particular solutions of the Poisson equation can be constructed via Newtonian potentials, integrals involving the corresponding Green's function which in two-dimensions has a logarithmic singularity. The singularity represents a significant…
I present a numerical algorithm for direct evaluation of multiple Grassmann integrals. The approach is exact and suffers no Fermion sign problems. Memory requirements grow exponentially with the interaction range and the transverse size of…
We introduce an exact classical algorithm for simulating Gaussian Boson Sampling (GBS). The complexity of the algorithm is exponential in the number of photons detected, which is itself a random variable. For a fixed number of modes, the…
We present an efficient linear-scaling algorithm for evaluating the analytical force and stress contributions derived from the exact-exchange energy, a key component in hybrid functional calculations. The algorithm, working equally well for…
We introduce a Fourier-based fast algorithm for Gaussian process regression in low dimensions. It approximates a translationally-invariant covariance kernel by complex exponentials on an equispaced Cartesian frequency grid of $M$ nodes.…
One-particle Green's functions obtained from the self-consistent solution of the Dyson equation can be employed in evaluation of spectroscopic and thermodynamic properties for both molecules and solids. However, typical acceleration…
For random variables produced through the inverse transform method, approximate random variables are introduced, which are produced by approximations to a distribution's inverse cumulative distribution function. These approximations are…
The coupled nonlinear space fractional Ginzburg-Landau (CNLSFGL) equations with the fractional Laplacian have been widely used to model the dynamical processes in a fractal media with fractional dispersion. Due to the existence of…
Standard Gaussian Process (GP) regression, a powerful machine learning tool, is computationally expensive when it is applied to large datasets, and potentially inaccurate when data points are sparsely distributed in a high-dimensional…
A new O(N) algorithm based on a recursion method, in which the computational effort is proportional to the number of atoms N, is presented for calculating the inverse of an overlap matrix which is needed in electronic structure calculations…
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…
While Gaussian processes (GPs) are the method of choice for regression tasks, they also come with practical difficulties, as inference cost scales cubic in time and quadratic in memory. In this paper, we introduce a natural and expressive…
We describe an algorithm to efficiently compute the second-Born self-energy of many-body perurbation theory. The core idea consists in dissecting the set of all four-index Coulomb integrals into properly chosen subsets, thus avoiding to…
In this paper, which constitutes the first part of the series, we consider calculation of two-centre Coulomb and hybrid integrals over Slater-type orbitals (STOs). General formulae for these integrals are derived with no restrictions on the…
Understanding the relationship between microscopic structure and macroscopic thermodynamic properties is a central challenge in the study of complex fluids. The Kirkwood-Buff (KB) theory offers an elegant and powerful framework for bridging…
For general two-electron two-centre integrals over Slater-type orbitals (STOs), the use of the Neumann expansion for the Coulomb interaction potential yields infinite series in terms of few basic functions. In many important cases the…
In this paper methods for calculations of multi-center integrals of squared Coulomb potentials and Slater-type orbitals (STO) are derived. These integrals are necessary for accurate lower bounds to energy levels of molecular systems. All…
We consider the problem of sampling from a product-of-experts-type model that encompasses many standard prior and posterior distributions commonly found in Bayesian imaging. We show that this model can be easily lifted into a novel latent…
We propose a new sampling-based approach for approximate inference in filtering problems. Instead of approximating conditional distributions with a finite set of states, as done in particle filters, our approach approximates the…
This paper derives the exact transition density and cumulative distribution function of a linear combination of two independent Cox-Ingersoll-Ross (CIR) processes. By combining the Poisson Gamma mixture representation of the noncentral…