Related papers: Application of Structured Matrices for Solving Har…
The Hartree-Fock exchange potential is fundamental for capturing quantum mechanical exchange effects but faces critical challenges in large-scale applications due to its nonlocal and computationally intensive nature. This study introduces a…
In this paper, we study matrix functions of bounded type from the viewpoint of describing an interplay between function theory and operator theory. \ We first establish a criterion on the coprime-ness of two singular inner functions and…
The inverse problem of fractional Brownian motion and other Gaussian processes with stationary increments involves inverting an infinite hermitian positively definite Toeplitz matrix (a matrix that has equal elements along its diagonals).…
In recent years, low-rank tensor completion (LRTC) has received considerable attention due to its applications in image/video inpainting, hyperspectral data recovery, etc. With different notions of tensor rank (e.g., CP, Tucker, tensor…
By means of topological methods, we provide new results on the existence, non-existence, localization and multiplicity of nontrivial solutions for systems of perturbed Hammerstein integral equations. In order to illustrate our theoretical…
A new method is presented to reconstruct the potential of a quantum mechanical many-body system from observational data, combining a nonparametric Bayesian approach with a Hartree-Fock approximation. A priori information is implemented as a…
In recent years, random matrices have come to play a major role in computational mathematics, but most of the classical areas of random matrix theory remain the province of experts. Over the last decade, with the advent of matrix…
Although many programs have been published for fully numerical Hartree--Fock (HF) or density functional (DF) calculations on atoms, we are not aware of any that support hybrid DFs, which are popular within the quantum chemistry community…
This survey provides a practical and algorithmic perspective on Drinfeld modules over $\mathbb F_q[T]$. Starting with the construction of the Carlitz module, we present Drinfeld modules in any rank and some of their arithmetic properties.…
The Hartree-Fock equation is a fundamental equation in many-electron problems. It is of practical importance in quantum chemistry to find solutions to the Hartree-Fock equation. The self-consistent field (SCF) method is a standard numerical…
In this paper we motivate, formulate and analyze the Multi-Configuration Time-Dependent Hartree-Fock (MCTDHF) equations for molecular systems under Coulomb interaction. They consist in approximating the N-particle Schrodinger wavefunction…
Two of the most widely used electronic structure theory methods, namely Hartree-Fock and Kohn-Sham density functional theory, both requires the iterative solution of a set of Schr\"odinger-like equations. The speed of convergence of such…
We present a computational approach to infinite nuclear matter employing Hartree-Fock theory, many-body perturbation theory and coupled cluster theory. These lectures are closely linked with those of chapters 9, 10 and 11 and serve as input…
We propose a novel framework for fast integral operations by uncovering hidden geometries in the row and column structures of the underlying operators. This is accomplished through the \texttt{Questionnaire} algorithm, an iterative…
Simplified Hartree-Fock computations are carried out on the atoms He through Ne, using orthonormalized basis functions for the 1s, 2s and 2p orbitals dependent on three parameters. Using Mathematica with the new Apple M1 chip, computations…
A new approach to problems of the Uncertainty Principle in Harmonic Analysis, based on the use of Toeplitz operators, has brought progress to some of the classical problems in the area. The goal of this paper is to develop and systematize…
These notes, based on the paper "Formal Solution of the Master Equation via HPT and Deformation Theory" by Huebschmann and Stasheff, were prepared for a series of talks at Illinois State University with the intention of applying Homological…
In this paper we give a novel solution to a classical completion problem for square matrices. This problem was studied by many authors through time, and it is completely solved in [2, 3]. In this paper we relate this classical problem to a…
Category theory provides a means through which many far-ranging fields of mathematics can be related by their similar structure. In a paper by Robinson [2], this interconnectivity afforded by categorical perspectives allowed for the…
Topographs, introduced by Conway in 1997, are infinite trivalent planar trees used to visualize the values of binary quadratic forms. In this work, we study series whose terms are indexed by the vertices of a topograph and show that they…