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Updated: Jan 3, 2026

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
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Functional and Basis Set Dependence for Time-Dependent Density Functional Theory Trajectory Surface Hopping Molecular

Linfeng Ye1, Chao Xu1, Feng Long Gu1

  • 1Key Laboratory of Theoretical Chemistry of Environment, Ministry of Education, School of Chemistry and Environment of South China Normal University, Guangzhou, 51006, People's Republic of China.

Journal of Computational Chemistry
|November 20, 2019
PubMed

Keywords:
conical intersectionsglobal switchingmolecular dynamics simulationon-the-fly trajectory surface hoppingphotoisomerizationtime-dependent density functional theory

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