A multigrid conjugate residual method for the numerical solution of the Hartree-Fock equation for diatomic molecules

DOI10.1016/0021-9991(92)90272-ZzbMATH Open0744.65088MaRDI QIDQ1184591FDOQ1184591

Kjell Davstad

Publication date: 28 June 1992

Published in: Journal of Computational Physics (Search for Journal in Brave)

zbMATH Keywords

preconditionermultigrid methoddiatomic moleculesiterative procedureHartree-Fock equationsGauss-Seidel relaxationOrthomin methodmultigrid conjugate residual method

Mathematics Subject Classification ID

Probabilistic models, generic numerical methods in probability and statistics (65C20) Multigrid methods; domain decomposition for boundary value problems involving PDEs (65N55) Iterative numerical methods for linear systems (65F10) PDEs in connection with quantum mechanics (35Q40) Applications to the sciences (65Z05)

Cites Work

• Practical Use of Some Krylov Subspace Methods for Solving Indefinite and Nonsymmetric Linear Systems
• Multigrid Methods for Differential Eigenproblems
• A numerical study of various algorithms related to the preconditioned conjugate gradient method
• A survey of preconditioned iterative methods for linear systems of algebraic equations
• A block preconditioned conjugate gradient method for solving high-order finite element matrix equations
• The multigrid method for accelerated solution of the discretized Schrödinger equation

Cited In (3)

• A finite difference Hartree-Fock program for atoms and diatomic molecules
• An inverse iteration method using multigrid for quantum chemistry
• Vectorizable algorithm for the (multicolour) successive overrelaxation method

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