An inverse iteration method using multigrid for quantum chemistry

DOI10.1007/BF01731930zbMath0857.65043MaRDI QIDQ1923872

Jean-Luc Fattebert

Publication date: 13 October 1996

Published in: BIT (Search for Journal in Brave)

zbMATH Keywords

eigenvectorsgeneralized eigenvalue problemquantum chemistryRayleigh-Ritz proceduremultigrid algorithmstationary Schrödinger equationinverse iteration methodfourth-order finite difference scheme of Numerov type

Mathematics Subject Classification ID

Numerical computation of eigenvalues and eigenvectors of matrices (65F15) Asymptotic distribution of eigenvalues, asymptotic theory of eigenfunctions for ordinary differential operators (34L20) Applications of quantum theory to specific physical systems (81V99) Finite difference and finite volume methods for ordinary differential equations (65L12) Numerical solution of eigenvalue problems involving ordinary differential equations (65L15)

Related Items (2)

Finite difference schemes and block Rayleigh quotient iteration for electronic structure calculations on composite grids ⋮ 3-D nested eigenanalysis on finite element grids

Uses Software

• JDQZ

Cites Work

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• The iterative calculation of a few of the lowest eigenvalues and corresponding eigenvectors of large real-symmetric matrices
• Multigrid Methods for Nearly Singular Linear Equations and Eigenvalue Problems
• Multigrid Methods for Differential Eigenproblems
• GMRES: A Generalized Minimal Residual Algorithm for Solving Nonsymmetric Linear Systems
• A Jacobi–Davidson Iteration Method for Linear Eigenvalue Problems

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