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

^*Corresponding author for this work

Research output: Contribution to journal › Journal article › Research › 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.

Original language	English
Journal	The Journal of Chemical Physics
Volume	116
Issue number	16
Pages (from-to)	6914-6923
ISSN	0021-9606
DOIs	https://doi.org/10.1063/1.1463437
Publication status	Published - 2002

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10.1063/1.1463437

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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",

volume = "116",

pages = "6914--6923",

journal = "The Journal of Chemical Physics",

issn = "0021-9606",

publisher = "American Institute of Physics",

number = "16",

}

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.
In: The Journal of Chemical Physics, Vol. 116, No. 16, 2002, p. 6914-6923.

Research output: Contribution to journal › Journal article › Research › 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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