27 citations · 100 across the 9 of their papers we have counts for
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quant-ph2021★ 8 cited
Non-adiabatic Quantum Wavepacket Dynamics Simulation Based on Electronic Structure Calculations using the Variational Quantum Eigensolver
Hirotoshi Hirai, Sho Koh
A non-adiabatic nuclear wavepacket dynamics simulation of the HO de-excitation process is performed based on electronic structure calculations using the variational quantum…
quant-ph2021★ 12 cited
Molecular Structure Optimization based on Electrons-Nuclei Quantum Dynamics Computation
Hirotoshi Hirai, Takahiro Horiba, Soichi Shirai +4
A new concept of the molecular structure optimization method based on quantum dynamics computations is presented. Nuclei are treated as quantum mechanical particles, as are electro…
physics.chem-ph2021★ 27 cited
Analytical energy gradient for state-averaged orbital-optimized variational quantum eigensolvers and its application to a photochemical reaction
Keita Omiya, Yuya O. Nakagawa, Sho Koh +3
Elucidating photochemical reactions is vital to understand various biochemical phenomena and develop functional materials such as artificial photosynthesis and organic solar cells,…