New tools for the systematic analysis and visualization of electronic excitations

• Verfasst von: Plasser, Felix [VerfasserIn]
• Verfasst von: Mewes, Stefanie [VerfasserIn]
• Verfasst von: Wormit, Michael [VerfasserIn]
• Verfasst von: Dreuw, Andreas [VerfasserIn]
• Titel: New tools for the systematic analysis and visualization of electronic excitations
• Titelzusatz: II. Applications
• Verf.angabe: Felix Plasser, Stefanie A. Bäppler, Michael Wormit, and Andreas Dreuw
• Fussnoten: Gesehen am 11.12.2017
• Titel Quelle: Enthalten in: The journal of chemical physics
• Jahr Quelle: 2014
• Band/Heft Quelle: 141(2014,2) Artikelnummer 024107, 12 Seiten
• ISSN Quelle: 1089-7690
• DOI: doi:10.1063/1.4885820
• Datenträger: Online-Ressource
• Sprache: eng
• K10plus-PPN: 1566247624

Abstract

The excited states of a diverse set of molecules are examined using a collection of newly implemented analysis methods. These examples expose the particular power of three of these tools: (i) natural difference orbitals (the eigenvectors of the difference density matrix) for the description of orbital relaxation effects, (ii) analysis of the one-electron transition density matrix in terms of an electronhole picture to identify charge resonance and excitonic correlation effects, and (iii) state-averaged natural transition orbitals for a compact simultaneous representation of several states.