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Role of noncollinear magnetization for the first-order electric-dipole hyperpolarizability at the four-component Kohn-Sham density functional theory level
2009 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 130, no 2, 024109Article in journal (Refereed) Published
Abstract [en]

The quadratic response function has been derived and implemented at the adiabatic four-component Kohn-Sham density functional theory level with inclusion of noncollinear spin magnetization and gradient corrections in the exchange-correlation functional-a work that is an extension of our previous report where magnetization dependencies in the exchange-correlation functional were ignored [J. Henriksson, T. Saue, and P. Norman, J. Chem. Phys. 128, 024105 (2008)]. The electric-field induced second-harmonic generation experiments on CF3 Cl and CF3 Br are addressed by a determination of Β- (-2ω;ω,ω) for a wavelength of 694.3 nm, and the same property is also determined for CF3 I. The relativistic effects on the static hyperpolarizability for the series of molecules amount to 1%, 5%, and 9%, respectively. At the experimental wavelength, the contributions to Β due to the magnetization dependence in the exchange-correlation functional are negligible for CF3 Cl and CF3 Br and small for CF 3 I. The noticeable effect of magnetization in the latter case is attributed to a near two-photon resonance with the excited state 1 E3 (nonrelativistic notation). It is emphasized, however, that the effect of magnetization on Β for CF3 I is negligible both in comparison to the total relativistic correction as well as to the effects of electron correlation. It is concluded that, in calculations of hyperpolarizabilities under nonresonant conditions, the magnetization dependence in the exchange-correlation functional may be ignored. © 2009 American Institute of Physics.

Place, publisher, year, edition, pages
American Institute of Physics (AIP), 2009. Vol. 130, no 2, 024109
Keyword [en]
Band structure, Correlation methods, Harmonic generation, Magnetization, Magnets, Programming theory, Hyper-polarizability, Kohn-Sham (KS) density, Magnetization dependence, Non resonant, Noncollinear magnetization, Photon resonance, Response functions, Spin magnetization, Density functional theory
National Category
Theoretical Chemistry
Identifiers
URN: urn:nbn:se:kth:diva-198763DOI: 10.1063/1.3054302ISI: 000263112600010ScopusID: 2-s2.0-58449110312OAI: oai:DiVA.org:kth-198763DiVA: diva2:1059040
Note

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