Corpus ID: 236447781

Analytic energy gradient for state-averaged orbital-optimized variational quantum eigensolvers and its application to a photochemical reaction

@inproceedings{Arimitsu2021AnalyticEG,
  title={Analytic energy gradient for state-averaged orbital-optimized variational quantum eigensolvers and its application to a photochemical reaction},
  author={Keita Arimitsu and Yuya O Nakagawa and Sho Koh and Wataru Mizukami and Qi Gao and Takao Kobayashi},
  year={2021}
}
Elucidating photochemical reactions is vital to understand various biochemical phenomena and develop functional materials such as artificial photosynthesis and organic solar cells, albeit its notorious difficulty by both experiments and theories. The best theoretical way so far to analyze photochemical reactions at the level of ab initio electronic structure is the state-averaged multi-configurational selfconsistent field (SA-MCSCF) method. However, the exponential computational cost of… Expand
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