Large-scale normal coordinate analysis for molecular structures

DOI10.1137/S1064827500373668MaRDI QIDQ2780540zbMATH OpenOpenAlexWikidataFDO

Authors Chao Yang, Barry W. Peyton, Donald W. Noid, Bobby G. Sumpter, Robert E. Tuzun

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

algorithmsconvergenceeigenvalue computationJacobi-Davidson methodlarge-scale molecular systemsnormal coordinate analysisnumerical examplespreconditionertruncated RQ-iterationvibrational analysis

Mathematics Subject Classification ID

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

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Cited in

(8)

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• A sparse nonsymmetric eigensolver for distributed memory architectures
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• JADAMILU: a software code for computing selected eigenvalues of large sparse symmetric matrices

Describes a project that uses

Uses Software

• ARPACK
• eigs
• JDQR
• METIS

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