Large-Scale Normal Coordinate Analysis for Molecular Structures

DOI10.1137/S1064827500373668zbMath0992.65031OpenAlexW1968471111WikidataQ59448226 ScholiaQ59448226MaRDI QIDQ2780540

B. G. Sumpter, D. W. Noid, Robert E. Tuzun, Barry W. Peyton, Chao Yang

Publication date: 15 April 2002

Published in: SIAM Journal on Scientific Computing (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1137/s1064827500373668

zbMATH Keywords

algorithmsconvergencenumerical examplespreconditionerJacobi-Davidson methodeigenvalue computationvibrational analysislarge-scale molecular systemsnormal coordinate analysistruncated RQ-iteration

Mathematics Subject Classification ID

Numerical computation of eigenvalues and eigenvectors of matrices (65F15) Numerical computation of matrix norms, conditioning, scaling (65F35) Eigenfunctions, eigenfunction expansions, completeness of eigenfunctions of ordinary differential operators (34L10) Dynamic continuum models (systems of particles, etc.) in time-dependent statistical mechanics (82C21) Molecular physics (81V55) Numerical solution of eigenvalue problems involving ordinary differential equations (65L15)

Related Items (4)

A sparse nonsymmetric eigensolver for distributed memory architectures ⋮ JADAMILU: a software code for computing selected eigenvalues of large sparse symmetric matrices ⋮ The Jacobi-Davidson method ⋮ Approximating Spectral Densities of Large Matrices

Uses Software

• eigs
• JDQR
• METIS
• ARPACK

This page was built for publication: Large-Scale Normal Coordinate Analysis for Molecular Structures