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Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
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First-order nonadiabatic coupling matrix elements between excited states: a Lagrangian formulation at the CIS, RPA,

Zhendong Li1, Wenjian Liu1

  • 1Beijing National Laboratory for Molecular Sciences, Institute of Theoretical and Computational Chemistry, State Key Laboratory of Rare Earth Materials Chemistry and Applications, College of Chemistry and Molecular Engineering, and Center for Computational Science and Engineering, Peking University, Beijing 100871, People's Republic of China.

The Journal of Chemical Physics
|July 10, 2014
PubMed

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