Hello, please, I want to know how to interpret the transition density matrix maps, obtained for the conjugated organic molecules applied in solar cells?
Dear Youness Khaddam
These articles might be useful, have a look
1. https://inis.iaea.org/search/search.aspx?orig_q=RN:44013215
2. https://www.semanticscholar.org/paper/Time-dependent-transition-density-matrix-Li-Ullrich/34ce929a4df52bc211152df9200e238e76552b72
3. http://forum.psicode.org/t/calculating-transition-and-state-density-matrices-and-dipole-moment-matrices/1784
Kind Regards
Qamar Ul Islam
see
- J.CHEMPHYS.2011.02.001
Time-dependent transition density matrix
- Yonghui Li, C. Ullrich
- Published 2011
- Physics
- Chemical Physics
Abstract The transition density matrix (TDM) is a useful tool for analyzing and interpreting electronic excitation processes in molecular systems. For any transition between two eigenstates of a many-body system, the TDM provides a characteristic spatial map which indicates the distribution of the associated electron–hole pairs and allows one to identify their delocalization and coherence lengths. This is particularly useful for characterizing charge-transfer excitations in large molecular… Expand
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