Krylov-space algorithms for time-dependent Hartree–Fock and density functional computations

A fast, low memory cost, Krylov-space-based algorithm is proposed for the diagonalization of large Hamiltonian matrices required in time-dependent Hartree–Fock (TDHF) and adiabatic time-dependent density-functional theory (TDDFT) computations of electronic excitations. A deflection procedure based o...

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Bibliographic Details
Published inThe Journal of chemical physics Vol. 113; no. 1; pp. 36 - 43
Main Authors Chernyak, Vladimir, Schulz, Michael F., Mukamel, Shaul, Tretiak, Sergei, Tsiper, Eugene V.
Format Journal Article
LanguageEnglish
Published United States 01.07.2000
Subjects
ALGORITHMS
ATOMIC AND MOLECULAR PHYSICS
ELECTRONIC STRUCTURE
EXCITATION
HARTREE-FOCK METHOD
MOLECULES
THEORETICAL DATA
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ISSN0021-9606
1089-7690
DOI10.1063/1.481770

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Summary:A fast, low memory cost, Krylov-space-based algorithm is proposed for the diagonalization of large Hamiltonian matrices required in time-dependent Hartree–Fock (TDHF) and adiabatic time-dependent density-functional theory (TDDFT) computations of electronic excitations. A deflection procedure based on the symplectic structure of the TDHF equations is introduced and its capability to find higher eigenmodes of the linearized TDHF operator for a given numerical accuracy is demonstrated. The algorithm may be immediately applied to the formally-identical adiabatic TDDFT equations.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.481770