Takao Kobayashi

Analytical Energy Gradient for State-Averaged Orbital-Optimized Variational Quantum Eigensolvers and Its Application to a Photochemical Reaction

2022 · Journal of Chemical Theory and Computation

Elucidating photochemical reactions is vital to understanding various biochemical phenomena and developing functional materials such as artificial photosynthesis and organic solar cells, albeit with notorious difficulty in both experiments and theories. The best theoretical way …