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

Journal Article · Sat Jul 01 04:00:00 EDT 2000 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.481770· OSTI ID:20216842

Chernyak, Vladimir ^[1]; Schulz, Michael F ^[1]; Mukamel, Shaul ^[1]; Tretiak, Sergei ^[2]; Tsiper, Eugene V ^[3]

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1. Department of Chemistry and Rochester Theory Center for Optical Science and Engineering, University of Rochester, P.O. Box 270216, Rochester, New York 14627-0216 (United States)
2. Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545 (United States)
3. Department of Physics, State University of New York at Stony Brook, Stony Brook, New York 11794-3800 (United States)

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. (c) 2000 American Institute of Physics.

• OSTI ID: 20216842
• Journal Information: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 1 Vol. 113; ISSN JCPSA6; ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

74 ATOMIC AND MOLECULAR PHYSICS
ALGORITHMS
ELECTRONIC STRUCTURE
EXCITATION
HARTREE-FOCK METHOD
MOLECULES
THEORETICAL DATA