The Particle-Hole Map: a Computational Tool to Visualize Electronic Excitations
- Datum: 08.09.2016
- Uhrzeit: 14:15 - 15:15
- Vortragende(r): Carsten A. Ullrich
- University of Missouri, Columbia, USA
- Ort: CFEL (Bldg. 99)
- Raum: Seminar Room V, O1.109
- Gastgeber: Angel Rubio
We present a derivation of the PHM from the two-particle reduced transition density matrix, discuss and illustrate its properties and numerical implementation, and give several examples and applications to charge-transfer excitations in organic donor-acceptor systems.
This work was supported by NSF Grant No. DMR-1408904.
 Y. Li and C. A. Ullrich, J. Chem. Theory Comput. 11, 5838 (2015)
 Y. Li, D. Moghe, S. Patil, S. Guha, and C. A. Ullrich, Mol. Phys. 114, 1365 (2016)
 Y. Li and C. A. Ullrich, submitted to J. Chem. Phys. (2016)