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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: implementation and application at the

Zhendong Li1, Bingbing Suo1, 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 Chemistryand Molecular Engineering, and Center for Computational Science and Engineering, Peking University, Beijing 100871, People's Republic of China.

The Journal of Chemical Physics
|January 3, 2015
PubMed
Summary

This study details the rigorous theory of first-order nonadiabatic coupling matrix elements (fo-NACME) for excited states using time-dependent density functional theory and Tamm-Dancoff approximation. The methods enable efficient computation for large molecules, aiding nonadiabatic dynamics research.

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