| |  Online-Ressource |
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| Verfasst von: | Ahmadzadeh, Karan [VerfasserIn]  |
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| | Scott, Mikael [VerfasserIn] |
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| | Brand, Manuel [VerfasserIn] |
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| | Vahtras, Olav [VerfasserIn] |
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| | Li, Xin [VerfasserIn] |
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| | Rinkevicius, Zilvinas [VerfasserIn] |
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| | Norman, Patrick [VerfasserIn] |
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| Titel: | Efficient implementation of isotropic cubic response functions for two-photon absorption cross sections within the self-consistent field approximation |
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| Verf.angabe: | Karan Ahmadzadeh, Mikael Scott, Manuel Brand, Olav Vahtras, Xin Li, Zilvinas Rinkevicius, and Patrick Norman |
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| E-Jahr: | 2021 |
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| Jahr: | 12 January 2021 |
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| Fussnoten: | Gesehen am 23.02.2021 |
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| Titel Quelle: | Enthalten in: The journal of chemical physics |
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| Ort Quelle: | Melville, NY : American Institute of Physics, 1933 |
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| Jahr Quelle: | 2021 |
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| Band/Heft Quelle: | 154(2021,2) Artikel-Nummer 024111, 25 Seiten |
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| ISSN Quelle: | 1089-7690 |
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| Abstract: | Within the self-consistent field approximation, computationally tractable expressions for the isotropic second-order hyperpolarizability have been derived and implemented for the calculation of two-photon absorption cross sections. The novel tensor average formulation presented in this work allows for the evaluation of isotropic damped cubic response functions using only ∼3.3% (one-photon off-resonance regions) and ∼10% (one-photon resonance regions) of the number of auxiliary Fock matrices required when explicitly calculating all the needed individual tensor components. Numerical examples of the two-photon absorption cross section in the one-photon off-resonance and resonance regions are provided for alanine-tryptophan and 2,5-dibromo-1,4-bis(2-(4-diphenylaminophenyl)vinyl)-benzene. Furthermore, a benchmark set of 22 additional small- and medium-sized organic molecules is considered. In all these calculations, a quantitative assessment is made of the reduced and approximate forms of the cubic response function in the one-photon off-resonance regions and results demonstrate a relative error of less than ∼5% when using the reduced expression as compared to the full form of the isotropic cubic response function. |
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| DOI: | doi:10.1063/5.0031851 |
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| URL: | Bitte beachten Sie: Dies ist ein Bibliographieeintrag. Ein Volltextzugriff für Mitglieder der Universität besteht hier nur, falls für die entsprechende Zeitschrift/den entsprechenden Sammelband ein Abonnement besteht oder es sich um einen OpenAccess-Titel handelt.
Volltext ; Verlag: https://doi.org/10.1063/5.0031851 |
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| | Volltext: https://aip.scitation.org/doi/10.1063/5.0031851 |
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| | DOI: https://doi.org/10.1063/5.0031851 |
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| Datenträger: | Online-Ressource |
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| Sprache: | eng |
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| K10plus-PPN: | 1749218402 |
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| Verknüpfungen: | → Zeitschrift |
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Efficient implementation of isotropic cubic response functions for two-photon absorption cross sections within the self-consistent field approximation / Ahmadzadeh, Karan [VerfasserIn]; 12 January 2021 (Online-Ressource)
