Multi-Molecular System Splitting and Generating Ground State Point Charges
2:44
Excitation Energy and Transition Density Calculation
3:52
Excitation Energy Extraction, Excitonic Coupling Calculation, and Excitonic Hamiltonian Setup
6:28
Results: Representative Structure and Calculated Spectrum for an Aggregate of Six YLD 124 Molecules
7:20
Conclusion
Transcription
This protocol facilitates the construction of excitonic Hamiltonians for the efficient calculation of both optical absorption spectra and the more complex optoelectronic properties of bulk molecular materials. Our technique breaks down extremely c
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Here, we present a protocol for parametrizing a tight-binding excitonic Hamiltonian for calculating optical absorption spectra and optoelectronic properties of molecular materials from first-principles quantum chemical calculations.