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

Vladimir Chernyak; Michael F. Schulz; Shaul Mukamel; Sergei Tretiak; Eugene V. Tsiper

doi:10.1063/1.481770

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

Vladimir Chernyak
, Michael F. Schulz
, Shaul Mukamel
, Sergei Tretiak
, Eugene V. Tsiper

Los Alamos National Laboratory

Research output: Contribution to journal › Article › peer-review

84 Scopus citations

Abstract

The oblique Lanczos and iterative density matrix spectral moments algorithm (IDSMA) were explored for the non-Hermitian eigenvalue problem that appears in the time-dependent Hartree-Fock (TDHF) and time-dependent density-functional theory (TDDFT) computations of electronic response functions. An attempt was made to compare the resonant and static response in conjugated molecules. Finally, the obtained data was analyzed.

Original language	English
Pages (from-to)	36-43
Number of pages	8
Journal	Journal of Chemical Physics
Volume	113
Issue number	1
DOIs	https://doi.org/10.1063/1.481770
State	Published - Jul 1 2000

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10.1063/1.481770

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title = "Krylov-space algorithms for time-dependent Hartree-Fock and density functional computations",

abstract = "The oblique Lanczos and iterative density matrix spectral moments algorithm (IDSMA) were explored for the non-Hermitian eigenvalue problem that appears in the time-dependent Hartree-Fock (TDHF) and time-dependent density-functional theory (TDDFT) computations of electronic response functions. An attempt was made to compare the resonant and static response in conjugated molecules. Finally, the obtained data was analyzed.",

author = "Vladimir Chernyak and Schulz, \{Michael F.\} and Shaul Mukamel and Sergei Tretiak and Tsiper, \{Eugene V.\}",

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AU - Chernyak, Vladimir

AU - Schulz, Michael F.

AU - Mukamel, Shaul

AU - Tretiak, Sergei

AU - Tsiper, Eugene V.

PY - 2000/7/1

Y1 - 2000/7/1

N2 - The oblique Lanczos and iterative density matrix spectral moments algorithm (IDSMA) were explored for the non-Hermitian eigenvalue problem that appears in the time-dependent Hartree-Fock (TDHF) and time-dependent density-functional theory (TDDFT) computations of electronic response functions. An attempt was made to compare the resonant and static response in conjugated molecules. Finally, the obtained data was analyzed.

AB - The oblique Lanczos and iterative density matrix spectral moments algorithm (IDSMA) were explored for the non-Hermitian eigenvalue problem that appears in the time-dependent Hartree-Fock (TDHF) and time-dependent density-functional theory (TDDFT) computations of electronic response functions. An attempt was made to compare the resonant and static response in conjugated molecules. Finally, the obtained data was analyzed.

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U2 - 10.1063/1.481770

DO - 10.1063/1.481770

M3 - Article

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VL - 113

SP - 36

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JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

IS - 1

ER -

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

Abstract

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