Vibrational eigenstates of four-atom molecules: A parallel strategy employing the implicitly restarted Lanczos method
type: Item
instance of: scholarly article
title: Vibrational eigenstates of four-atom molecules: A parallel strategy employing the implicitly restarted Lanczos method
zbMATH Open document ID: 0930.65125
DOI: 10.1016/S0010-4655(98)00002-2
author: V. Pereyra
published in: Computer Physics Communications
publication date: 1999-10-25T00:00:00Z
review text: The authors present an approach for determining the vibrational eigenstates of four-atom molecules. The primary representation of the (six-dimensional) eigenstates involves a finite basis or quantum number representation, whereas Hamiltonian matrix-vector products are evaluated with the aide of certain grid or discrete variable representations. A distributed-memory parallel implementation of the implicitly restarted Lanczos method allows large symmetric eigenvalue problems -- on the order of \(N=2\times 10^6\) -- to be tackled. The algorithm is applied to calculate accurately the lowest fifty vibrational states of the HOCO molecule, with zero total angular momentum and even parity.
Mathematics Subject Classification ID: 65N25
Mathematics Subject Classification ID: 65Y05
Mathematics Subject Classification ID: 35P15
Mathematics Subject Classification ID: 35Q40
Mathematics Subject Classification ID: 81V45
zbMATH DE Number: 1328217
zbMATH Keywords: parallel computation
zbMATH Keywords: vibrational eigenstates
zbMATH Keywords: four-atom molecules
zbMATH Keywords: Hamiltonian matrix-vector products
zbMATH Keywords: implicitly restarted Lanczos method
zbMATH Keywords: symmetric eigenvalue problems
reviewed by: Waldemar Velte
describes a project that uses: ARPACK
describes a project that uses: MPI/MPICH
MaRDI profile type: Publication
Wikidata QID: Q127359846
description: scientific article; zbMATH DE number 1328217