Variational quantum eigensolver for approximate diagonalization of downfolded Hamiltonians using generalized unitary coupled cluster ansatz
Abstract
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.
- Authors:
-
[1];
[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
- Publication Date:
- Research Org.:
- Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division
- OSTI Identifier:
- 1818136
- Report Number(s):
- PNNL-SA-157550
Journal ID: ISSN 2058-9565
- Grant/Contract Number:
- AC05-76RL01830
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Quantum Science and Technology
- Additional Journal Information:
- Journal Volume: 6; Journal Issue: 3; Journal ID: ISSN 2058-9565
- Publisher:
- IOPscience
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; quantum algorithms; electronic structure methods; coupled cluster; quantum chemistry; variational quantum eigensolver; generalized unitary coupled clusters; down-folded Hamiltonians; double unitary coupled clusters; nitrogen dimer
Citation Formats
Bauman, Nicholas P., Chládek, Jaroslav, Veis, Libor, Pittner, Jiří, and Karol, Kowalski. Variational quantum eigensolver for approximate diagonalization of downfolded Hamiltonians using generalized unitary coupled cluster ansatz. United States: N. p., 2021.
Web. doi:10.1088/2058-9565/abf602.
Bauman, Nicholas P., Chládek, Jaroslav, Veis, Libor, Pittner, Jiří, & Karol, Kowalski. Variational quantum eigensolver for approximate diagonalization of downfolded Hamiltonians using generalized unitary coupled cluster ansatz. United States. https://doi.org/10.1088/2058-9565/abf602
Bauman, Nicholas P., Chládek, Jaroslav, Veis, Libor, Pittner, Jiří, and Karol, Kowalski. Wed .
"Variational quantum eigensolver for approximate diagonalization of downfolded Hamiltonians using generalized unitary coupled cluster ansatz". United States. https://doi.org/10.1088/2058-9565/abf602. https://www.osti.gov/servlets/purl/1818136.
@article{osti_1818136,
title = {Variational quantum eigensolver for approximate diagonalization of downfolded Hamiltonians using generalized unitary coupled cluster ansatz},
author = {Bauman, Nicholas P. and Chládek, Jaroslav and Veis, Libor and Pittner, Jiří and Karol, Kowalski},
abstractNote = {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.},
doi = {10.1088/2058-9565/abf602},
journal = {Quantum Science and Technology},
number = 3,
volume = 6,
place = {United States},
year = {Wed Jun 16 00:00:00 EDT 2021},
month = {Wed Jun 16 00:00:00 EDT 2021}
}
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