Related papers: Many-electron integrals over gaussian basis functi…
Many multi-loop calculations make use of integration by parts relations to reduce the large number of complicated Feynman integrals that arise in such calculations to a simpler basis of master integrals. Recently, Gluza, Kajda, and Kosower…
In the context of high-energy particle physics, a reliable theory-experiment confrontation requires precise theoretical predictions. This translates into accessing higher-perturbative orders, and when we pursue this objective, we inevitably…
This study presents the derivation of a recursive formula for integrals of products of $N$ Hermite polynomials, establishing a numerically stable scheme for their accurate evaluation in computer codes. The derivation is notably simple and…
Evaluation of basic integrals over Gaussian functions, traditionally utilized for electronic structure computations on molecules and solids, is discussed in a pedagogical form.
In this paper, we develop algorithms for computing the recurrence coefficients corresponding to multiple orthogonal polynomials on the step-line. We reformulate the problem as an inverse eigenvalue problem, which can be solved using…
We present algorithms for computing weakly singular and near-singular integrals arising when solving the 3D Helmholtz equation with curved boundary elements. These are based on the computation of the preimage of the singularity in the…
We present the Electronic Tensor Reconstruction Algorithm (ELECTRA) - an equivariant model for predicting electronic charge densities using floating orbitals. Floating orbitals are a long-standing concept in the quantum chemistry community…
A simple scheme is described for introducing the correct cusps at nuclei into orbitals obtained from Gaussian basis set electronic structure calculations. The scheme is tested with all-electron variational quantum Monte Carlo (VMC) and…
We present a system of canonical differential equations satisfied by the three-loop banana integrals with four distinct non-zero masses in $D = 2-2\eps$ dimensions. Together with the initial condition in the small-mass limit, this provides…
All-electron calculations play an important role in density functional theory, in which improving computational efficiency is one of the most needed and challenging tasks. In the model formulations, both nonlinear eigenvalue problem and…
The proposal for quantum computing with rare-earth-ion qubits in inorganic crystals makes use of the inhomogeneous broadening of optical transitions in the ions to associate individual qubits with ions responding to radiation in selected…
In the present letter, it is demonstrated how full configuration interaction (FCI) results in extended basis sets may be obtained to within sub-kJ/mol accuracy by decomposing the energy in terms of many-body expansions in the virtual…
We report a method for the evaluation of the one-loop self-energy, to all orders in the external binding field, using a Gaussian basis set expansion. This choice of basis is motivated by its widespread use in molecular calculations. For a…
We consider functions $f$ of two real variables, given as trigonometric functions over a finite set $F$ of frequencies. This set is assumed to be closed under rotations in the frequency plane of angle $\frac{2k\pi}{M}$ for some integer $M$.…
In this article we present an algorithm to efficiently evaluate the exchange matrix in periodic systems when Gaussian basis set with pseudopotentials are used. The usual algorithm for evaluating exchange matrix scales cubically with the…
This paper presents a high-order accurate numerical quadrature algorithm for evaluating integrals over curved surfaces and regions defined implicitly via a level set of a given function restricted to a hyperrectangle. The domain is divided…
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…
In this paper, we consider the Dirac-Coulomb equation for many-particles, to describe the interaction between electrons in the system having many electrons. The four-component wave function will expanding into a finite basis-set, using…
Perturbation theory (PT) is often used to model statistical observables capturing the translation and rotation-invariant information in cosmological density fields. PT produces higher-order corrections by integration over linear statistics…
Standard integration-by-parts (IBP) reduction methods typically yield Feynman integral bases where the reduction of some integrals gives rise to coefficients singular as the dimensional regulator $\epsilon\rightarrow 0$. These singular…