Large-Scale Normal Coordinate Analysis for Molecular Structures
DOI10.1137/S1064827500373668zbMath0992.65031WikidataQ59448226 ScholiaQ59448226MaRDI QIDQ2780540
Chao Yang, Robert E. Tuzun, Barry W. Peyton, D. W. Noid, B. G. Sumpter
Publication date: 15 April 2002
Published in: SIAM Journal on Scientific Computing (Search for Journal in Brave)
algorithms; convergence; numerical examples; preconditioner; Jacobi-Davidson method; eigenvalue computation; vibrational analysis; large-scale molecular systems; normal coordinate analysis; truncated RQ-iteration
65F15: Numerical computation of eigenvalues and eigenvectors of matrices
65F35: Numerical computation of matrix norms, conditioning, scaling
34L10: Eigenfunctions, eigenfunction expansions, completeness of eigenfunctions of ordinary differential operators
82C21: Dynamic continuum models (systems of particles, etc.) in time-dependent statistical mechanics
81V55: Molecular physics
65L15: Numerical solution of eigenvalue problems involving ordinary differential equations
Uses Software
