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

DOI10.1016/0021-9991(92)90272-ZMaRDI QIDQ1184591zbMATH OpenFDO

Authors 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)

Recommendations

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Cites work

• A block preconditioned conjugate gradient method for solving high-order finite element matrix equations
• 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
• Multigrid Methods for Differential Eigenproblems
• Practical Use of Some Krylov Subspace Methods for Solving Indefinite and Nonsymmetric Linear Systems
• The multigrid method for accelerated solution of the discretized Schrödinger equation

Cited in

(11)

• Numerical methods for solving the Hartree-Fock equations of diatomic molecules I
• Numerical methods for solving the Hartree-Fock equations of diatomic molecules. II
• Computational considerations in solving the many electron problem for molecular systems
• Iteration scheme for solving the system of coupled integro-differential equations for excited and ionized states of molecular systems
• scientific article; zbMATH DE number 4037139 (Why is no real title available?)
• A finite difference Hartree-Fock program for atoms and diatomic molecules
• scientific article; zbMATH DE number 3951872 (Why is no real title available?)
• A numerical method for the Hartree equation of the helium atom
• Numerical methods for Hartree-Fock-like equations
• An inverse iteration method using multigrid for quantum chemistry
• Vectorizable algorithm for the (multicolour) successive overrelaxation method

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