Reconciling alternate methods for the determination of charge distributions: a probabilistic approach to high-dimensional least-squares approximations

DOI10.1007/S10910-010-9740-0zbMATH Open1310.81157arXiv1006.4996OpenAlexW2141283507MaRDI QIDQ626481FDOQ626481

Authors: Nicolas Champagnat, Erwan Faou, Christophe Chipot 

Publication date: 18 February 2011

Published in: Journal of Mathematical Chemistry (Search for Journal in Brave)

Abstract: We propose extensions and improvements of the statistical analysis of distributed multipoles (SADM) algorithm put forth by Chipot et al. in [6] for the derivation of distributed atomic multipoles from the quantum-mechanical electrostatic potential. The method is mathematically extended to general least-squares problems and provides an alternative approximation method in cases where the original least-squares problem is computationally not tractable, either because of its ill-posedness or its high-dimensionality. The solution is approximated employing a Monte Carlo method that takes the average of a random variable defined as the solutions of random small least-squares problems drawn as subsystems of the original problem. The conditions that ensure convergence and consistency of the method are discussed, along with an analysis of the computational cost in specific instances.

Full work available at URL: https://arxiv.org/abs/1006.4996

Recommendations

• Discrete least squares polynomial approximation with random evaluations - application to parametric and stochastic elliptic PDEs
• Coarse-graining the electrostatic potential via distributed multipole expansions
• Multilevel weighted least squares polynomial approximation
• A randomized tensor quadrature method for high dimensional polynomial approximation
• Constructing least-squares polynomial approximations

zbMATH Keywords

high-dimensional problemsMonte Carlo methodsleast-squares approximation

Mathematics Subject Classification ID

Monte Carlo methods (65C05) Atomic physics (81V45) Molecular structure (graph-theoretic methods, methods of differential topology, etc.) (92E10)

Cites Work

• Title not available (Why is that?)
• Title not available (Why is that?)
• Eigenvalues and Condition Numbers of Random Matrices
• The distribution and moments of the smallest eigenvalue of a random matrix of Wishart type
• The least singular value of a random square matrix is O\((n ^{- 1/2})\)
• Condition Numbers of Gaussian Random Matrices
• Wavelet analysis and chirps

Cited In (1)

• A method to estimate statistical errors of properties derived from charge-density modelling

Uses Software

• GAUSSIAN

This page was built for publication: Reconciling alternate methods for the determination of charge distributions: a probabilistic approach to high-dimensional least-squares approximations

Report a bug (only for logged in users!)Click here to report a bug for this page (MaRDI item Q626481)