Surface hopping dynamics with correlated single-reference methods

• Verfasst von: Plasser, Felix [VerfasserIn]
• Verfasst von: Crespo-Otero, Rachel [VerfasserIn]
• Verfasst von: Pederzoli, Marek [VerfasserIn]
• Verfasst von: Pittner, Jiri [VerfasserIn]
• Verfasst von: Lischka, Hans [VerfasserIn]
• Verfasst von: Barbatti, Mario [VerfasserIn]
• Titel: Surface hopping dynamics with correlated single-reference methods
• Titelzusatz: 9H-adenine as a case study
• Verf.angabe: Felix Plasser, Rachel Crespo-Otero, Marek Pederzoli, Jiri Pittner, Hans Lischka, and Mario Barbatti
• E-Jahr: 2014
• Jahr: February 28, 2014
• Umfang: 11 S.
• Fussnoten: Gesehen am 01.09.2020
• Titel Quelle: Enthalten in: Journal of chemical theory and computation
• Ort Quelle: Washington, DC, 2004
• Jahr Quelle: 2014
• Band/Heft Quelle: 10(2014), 4, Seite 1395-1405
• ISSN Quelle: 1549-9626
• DOI: doi:10.1021/ct4011079
• Datenträger: Online-Ressource
• Sprache: eng
• K10plus-PPN: 1728117917

Abstract

Surface hopping dynamics methods using the coupled cluster to approximated second order (CC2), the algebraic diagrammatic construction scheme to second order (ADC(2)), and the time-dependent density functional theory (TDDFT) were developed and implemented into the program system Newton-X. These procedures are especially well-suited to simulate nonadiabatic processes involving various excited states of the same multiplicity and the dynamics in the first excited state toward an energetic minimum or up to the region where a crossing with the ground state is found. 9H-adenine in the gas phase was selected as the test case.