Variational quantum eigensolver for approximate diagonalization of downfolded Hamiltonians using generalized unitary coupled cluster ansatz

0543571 - ÚFCH JH 2022 RIV GB eng J - Článek v odborném periodiku
Bauman, N. P. - Chládek, J. - Veis, Libor - Pittner, Jiří - Kowalski, K.
Variational quantum eigensolver for approximate diagonalization of downfolded Hamiltonians using generalized unitary coupled cluster ansatz.
Quantum Science and Technology. Roč. 6, JUN 2021 (2021), č. článku 034008. ISSN 2058-9565. E-ISSN 2058-9565
Grant CEP: GA MŠMT(CZ) LTAUSA17033
Institucionální podpora: RVO:61388955
Klíčová slova: quantum chemistry * variational quantum eigensolver * generalized unitary coupled clusters
Obor OECD: Physical chemistry
Impakt faktor: 6.568, rok: 2021
Způsob publikování: Omezený přístup

In this paper, we discuss the utilization of variational quantum solver (VQE) and recently introduced generalized unitary coupled cluster (GUCC) formalism for the diagonalization of downfolded/effective Hamiltonians in active spaces. In addition to effective Hamiltonians defined by the downfolding of a subset of virtual orbitals we also consider their form defined by freezing core orbitals, which enables us to deal with larger systems. We also consider various solvers to identify solutions of the GUCC equations. We use N2, H2O, and C2H4, as benchmark systems to illustrate the performance of the combined framework.
Trvalý link: http://hdl.handle.net/11104/0320757