Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 143, Issue 17, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.4935178
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Funding
- Heidelberg Graduate School of Mathematical and Computational Methods for the Sciences
- Landesgraduiertenforderung Baden-Wurttemberg
- Alexander-von-Humboldt-Stiftung
- Vienna Scientific Cluster research school
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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 pi pi*, 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. (C) 2015 AIP Publishing LLC.
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