Variational quantum eigensolver simulations with the multireference unitary coupled cluster ansatz: a case study of the <i>C</i> <sub> 2 <i>v</i> </sub> quasi-reaction pathway of beryllium insertion into a H <sub>2</sub> molecule
Kenji Sugisaki, Takumi Kato, Yuichiro Minato, Koji Okuwaki, Yuji Mochizuki
Abstract
reaction pathway, resulting in a large discrepancy of the simulated VQE energy from the full-configuration interaction (full-CI) value. By contrast, the MR-UCCpGSD ansatz can give more reliable results with respect to total energy and the overlap with the full-CI solution, insisting the importance of multiconfigurational treatments in the calculations of strongly correlated systems. The MR-UCCpGSD ansatz allows us to compute the energy with the same accuracy regardless of the strength of multiconfigurational character, which is an essential property to discuss energy differences of various molecular systems.
Topics & Concepts
AnsatzCoupled clusterChemistryWave functionQuantumElectronic structureQuantum mechanicsFull configuration interactionComputational chemistryPhysicsConfiguration interactionMoleculeQuantum and electron transport phenomenaAdvanced Chemical Physics StudiesQuantum, superfluid, helium dynamics