# 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

#### 2 Citations

Analytical Ground- and Excited-State Gradients for Molecular Electronic Structure Theory from Hybrid Quantum/Classical Methods

- Physics
- 2021

We develop analytical gradients of groundand excited-state energies with respect to system parameters including the nuclear coordinates for the hybrid quantum/classical multistate contracted… Expand

Analytical nonadiabatic couplings and gradients within the state-averaged orbital-optimized variational quantum eigensolver

- Physics
- 2021

Saad Yalouz, 2, ∗ Emiel Koridon, ∗ Bruno Senjean, † Benjamin Lasorne, ‡ Francesco Buda, and Lucas Visscher Theoretical Chemistry, Vrije Universiteit, De Boelelaan 1083, NL-1081 HV, Amsterdam, The… Expand

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