Towards Accurate Description of Chemical Reaction Energetics by Using Variational Quantum Eigensolver: A Case Study of the C2v Quasi-Reaction Pathway of Beryllium Insertion to H2 Molecule, June 2021

blueqat research a year ago

#ChemRxiv Preprint #2021

Kenji Sugisaki, Takumi Kato, Yuichiro Minato, Koji Okuwaki, Yuji Mochizuki, June 2021

We have examined the performance of variational quantum eigensolver along the quasi-reaction pathway of Be insertion to H2 molecule, in which avoided crossing occurs at the transition structure. Numerical simulations revealed that the multireference unitary coupled cluster with partially generalized singles and doubles (MR-UCCpGSD) is a powerful tool to describe the electronic structure of strongly correlated systems.



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