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

Bauman, Nicholas P.; Chládek, Jaroslav; Veis, Libor; Pittner, Jiří; Karol, Kowalski

doi:10.1088/2058-9565/abf602

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

Journal Article · Wed Jun 16 00:00:00 EDT 2021 · Quantum Science and Technology

DOI:https://doi.org/10.1088/2058-9565/abf602· OSTI ID:1818136

^[1]; Chládek, Jaroslav ^[2]; ^[3]; ^[3]; ^[1]

Pacific Northwest National Lab. (PNNL), Richland, WA (United States). Environmental Molecular Sciences Lab. (EMSL)
Technical Univ. of Prague (Czech Republic); Academy of Sciences of the Czech Republic, Prague (Czech Republic). J. Heyrovsky Inst. of Physical Chemistry
Academy of Sciences of the Czech Republic, Prague (Czech Republic). J. Heyrovsky Inst. of Physical Chemistry

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. Furthermore, we also consider various solvers to identify solutions of the GUCC equations. We use N₂, H₂O, and C₂H₄, and benchmark systems to illustrate the performance of the combined framework.

View Accepted Manuscript (DOE)

Research Organization:: Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division

Grant/Contract Number:: AC05-76RL01830

OSTI ID:: 1818136

Report Number(s):: PNNL-SA--157550

Journal Information:: Quantum Science and Technology, Journal Name: Quantum Science and Technology Journal Issue: 3 Vol. 6; ISSN 2058-9565

Publisher:: IOPscienceCopyright Statement

Country of Publication:: United States

Language:: English

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
coupled cluster
double unitary coupled clusters
down-folded Hamiltonians
electronic structure methods
generalized unitary coupled clusters
nitrogen dimer
quantum algorithms
quantum chemistry
variational quantum eigensolver

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

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