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.