Calculations of nonlinear response properties using the intermediate state representation and the algebraic-diagrammatic construction polarization propagator approach

• Verfasst von: Knippenberg, Stefan [VerfasserIn]
• Verfasst von: Rehn, Dirk R. [VerfasserIn]
• Verfasst von: Wormit, Michael [VerfasserIn]
• Verfasst von: Dreuw, Andreas [VerfasserIn]
• Titel: Calculations of nonlinear response properties using the intermediate state representation and the algebraic-diagrammatic construction polarization propagator approach
• Titelzusatz: two-photon absorption spectra
• Verf.angabe: S. Knippenberg, D.R. Rehn, M. Wormit, J.H. Starcke, I.L. Rusakova, A.B. Trofimov, and A. Dreuw
• Fussnoten: Gesehen am 18.12.2017
• Titel Quelle: Enthalten in: The journal of chemical physics
• Jahr Quelle: 2012
• Band/Heft Quelle: 136(2012,15) Artikelnummer 064107, 15 Seiten
• ISSN Quelle: 1089-7690
• DOI: doi:10.1063/1.3682324
• Datenträger: Online-Ressource
• Sprache: eng
• K10plus-PPN: 156648250X

Abstract

An earlier proposed approach to molecular response functions based on the intermediate state representation (ISR) of polarization propagator and algebraic-diagrammatic construction (ADC) approximations is for the first time employed for calculations of nonlinear response properties. The two-photon absorption (TPA) spectra are considered. The hierarchy of the first- and second-order ADC/ISR computational schemes, ADC(1), ADC(2), ADC(2)-x, and ADC(3/2), is tested in applications to H2O, HF, and C2H4 (ethylene). The calculated TPA spectra are compared with the results of coupled cluster (CC) models and time-dependent density-functional theory (TDDFT) calculations, using the results of the CC3 model as benchmarks.