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DOI :
10.3791/60598-v
May 27th, 2020
Chapters
0:04
Introduction
0:57
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
여기서, 우리는 제1 원리 양자 화학 계산에서 분자 물질의 광학 흡수 스펙트럼 및 광전자 적 특성을 계산하기 위한 단단한 결합 excitonic Hamiltonian을 파라메트화하기 위한 프로토콜을 제시합니다.
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