Relativistic effects on linear and nonlinear polarizabilities studied by effective-core potential, Douglas-Kroll, and Dirac-Hartree-Fock response theory

Patrick Norman; Bernd Schimmelpfennig; Kenneth Ruud; Hans Jørgen Aa Jensen; Hans Ågren

doi:10.1063/1.1463437

Relativistic effects on linear and nonlinear polarizabilities studied by effective-core potential, Douglas-Kroll, and Dirac-Hartree-Fock response theory

Patrick Norman^*, Bernd Schimmelpfennig, Kenneth Ruud, Hans Jørgen Aa Jensen, Hans Ågren

^*Kontaktforfatter

Publikation: Bidrag til tidsskrift › Tidsskriftartikel › Forskning › peer review

Abstract

A systematic investigation of a hierarchy of methods for including relativistic effects in the calculation of linear and nonlinear optical properties was carried out. The simple ECP method and the more involved spin-averaged Douglas-Kroll approximation were compared to benchmark results obtained with the time-dependent Dirac-Hartree-Fock method. It was found that in many cases, the performance of the ECP method exceeds its rank.

Originalsprog	Engelsk
Tidsskrift	The Journal of Chemical Physics
Vol/bind	116
Udgave nummer	16
Sider (fra-til)	6914-6923
ISSN	0021-9606
DOI	https://doi.org/10.1063/1.1463437
Status	Udgivet - 2002

Dokumenter og links

10.1063/1.1463437

Citationsformater

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title = "Relativistic effects on linear and nonlinear polarizabilities studied by effective-core potential, Douglas-Kroll, and Dirac-Hartree-Fock response theory",

abstract = "A systematic investigation of a hierarchy of methods for including relativistic effects in the calculation of linear and nonlinear optical properties was carried out. The simple ECP method and the more involved spin-averaged Douglas-Kroll approximation were compared to benchmark results obtained with the time-dependent Dirac-Hartree-Fock method. It was found that in many cases, the performance of the ECP method exceeds its rank.",

author = "Patrick Norman and Bernd Schimmelpfennig and Kenneth Ruud and Jensen, {Hans J{\o}rgen Aa} and Hans {\AA}gren",

year = "2002",

doi = "10.1063/1.1463437",

language = "English",

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pages = "6914--6923",

journal = "The Journal of Chemical Physics",

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publisher = "American Institute of Physics",

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Relativistic effects on linear and nonlinear polarizabilities studied by effective-core potential, Douglas-Kroll, and Dirac-Hartree-Fock response theory. / Norman, Patrick; Schimmelpfennig, Bernd; Ruud, Kenneth et al.
I: The Journal of Chemical Physics, Bind 116, Nr. 16, 2002, s. 6914-6923.

Publikation: Bidrag til tidsskrift › Tidsskriftartikel › Forskning › peer review

TY - JOUR

T1 - Relativistic effects on linear and nonlinear polarizabilities studied by effective-core potential, Douglas-Kroll, and Dirac-Hartree-Fock response theory

AU - Norman, Patrick

AU - Schimmelpfennig, Bernd

AU - Ruud, Kenneth

AU - Jensen, Hans Jørgen Aa

AU - Ågren, Hans

PY - 2002

Y1 - 2002

N2 - A systematic investigation of a hierarchy of methods for including relativistic effects in the calculation of linear and nonlinear optical properties was carried out. The simple ECP method and the more involved spin-averaged Douglas-Kroll approximation were compared to benchmark results obtained with the time-dependent Dirac-Hartree-Fock method. It was found that in many cases, the performance of the ECP method exceeds its rank.

AB - A systematic investigation of a hierarchy of methods for including relativistic effects in the calculation of linear and nonlinear optical properties was carried out. The simple ECP method and the more involved spin-averaged Douglas-Kroll approximation were compared to benchmark results obtained with the time-dependent Dirac-Hartree-Fock method. It was found that in many cases, the performance of the ECP method exceeds its rank.

U2 - 10.1063/1.1463437

DO - 10.1063/1.1463437

M3 - Journal article

AN - SCOPUS:0037156073

SN - 0021-9606

VL - 116

SP - 6914

EP - 6923

JO - The Journal of Chemical Physics

JF - The Journal of Chemical Physics

IS - 16

ER -

Relativistic effects on linear and nonlinear polarizabilities studied by effective-core potential, Douglas-Kroll, and Dirac-Hartree-Fock response theory

Abstract

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