Responsefun

• Verfasst von: Papapostolou, Antonia [VerfasserIn]
• Verfasst von: Scheurer, Maximilian [VerfasserIn]
• Verfasst von: Dreuw, Andreas [VerfasserIn]
• Verfasst von: Rehn, Dirk R. [VerfasserIn]
• Titel: Responsefun
• Titelzusatz: fun with response functions in the algebraic diagrammatic construction framework
• Verf.angabe: Antonia Papapostolou, Maximilian Scheurer, Andreas Dreuw, and Dirk R. Rehn
• E-Jahr: 2023
• Jahr: September 7, 2023
• Umfang: 17 S.
• Illustrationen: Illustrationen
• Fussnoten: Gesehen am 19.10.2023
• Titel Quelle: Enthalten in: Journal of chemical theory and computation
• Ort Quelle: Washington, DC, 2004
• Jahr Quelle: 2023
• Band/Heft Quelle: 19(2023), 18, Seite 6375-6391
• ISSN Quelle: 1549-9626
• DOI: doi:10.1021/acs.jctc.3c00456
• Datenträger: Online-Ressource
• Sprache: eng
• K10plus-PPN: 1866380982

Abstract

We present the open-source responsefun package, which implements a universally applicable procedure for computing molecular response properties within the algebraic diagrammatic construction (ADC) framework, exploiting the intermediate state representation (ISR) approach. With symbolic mathematics, the user can simply enter textbook sum-over-states (SOS) expressions from time-dependent perturbation theory, which are then automatically translated into the corresponding symbolic ADC/ISR formulations. Using the data structures provided by the hybrid Python/C module adcc for calculating excited states with ADC, the specified response property is directly evaluated, and the result is returned to the user. Employing the novel responsefun package, we present the first ADC/ISR calculations of second-order hyperpolarizability tensors and three-photon-absorption matrix elements.