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

DOI10.1007/S10910-010-9740-0MaRDI QIDQ626481zbMATH OpenOpenAlexFDO

Authors Nicolas Champagnat, Erwan Faou, Christophe Chipot

Publication date 18 February 2011

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

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

zbMATH Keywords

high-dimensional problemsleast-squares approximationMonte Carlo methods

Mathematics Subject Classification ID

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

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.

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Cites work

• Condition Numbers of Gaussian Random Matrices
• Eigenvalues and Condition Numbers of Random Matrices
• scientific article; zbMATH DE number 4062374 (Why is no real title available?)
• scientific article; zbMATH DE number 3504209 (Why is no real title available?)
• 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\((n ^{- 1/2})\)
• Wavelet analysis and chirps

Cited in

(1)

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

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Uses Software

• GAUSSIAN

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