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

Linköping University
KTH Royal Institute of Technology
University of Tromsø – The Arctic University of Norway
University of Southern Denmark

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

64 Scopus citations

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
Pages (from-to)	6914-6923
Number of pages	10
Journal	Journal of Chemical Physics
Volume	116
Issue number	16
DOIs	https://doi.org/10.1063/1.1463437
State	Published - 22 Apr 2002
Externally published	Yes

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10.1063/1.1463437

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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.",

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AU - Ruud, Kenneth

AU - Jensen, Hans Jørgen Aa

AU - Ågren, Hans

PY - 2002/4/22

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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.

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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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