title: Communication: Exciton analysis in time-dependent density functional theory: How functionals shape excited-state characters.
abstract: Excited-state descriptors based on the one-particle transition density matrix referring to the exciton picture have been implemented for time-dependent density functional theory. State characters such as local, extended ππ(∗), Rydberg, or charge transfer can be intuitively classified by simple comparison of these descriptors. Strong effects of the choice of the exchange-correlation kernel on the physical nature of excited states can be found and decomposed in detail leading to a new perspective on functional performance and the design of new functionals.
authors.affiliation: Interdisciplinary Center for Scientific Computing, Ruprecht-Karls-University, Im Neuenheimer Feld 368, 69120 Heidelberg, Germany.
authors.forename: Stefanie A
authors.initials: SA
authors.lastname: Mewes
authors.affiliation: Interdisciplinary Center for Scientific Computing, Ruprecht-Karls-University, Im Neuenheimer Feld 368, 69120 Heidelberg, Germany.
authors.forename: Felix
authors.initials: F
authors.lastname: Plasser
authors.affiliation: Interdisciplinary Center for Scientific Computing, Ruprecht-Karls-University, Im Neuenheimer Feld 368, 69120 Heidelberg, Germany.
authors.forename: Andreas
authors.initials: A
authors.lastname: Dreuw