Variational Quantum Eigensolver for Approximate Diagonalization of Downfolded Hamiltonians using Generalized Unitary Coupled Cluster Ansatz
| Autor: | Libor Veis, Jiří Pittner, Jaroslav Chládek, Nicholas P. Bauman, Karol Kowalski |
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| Rok vydání: | 2020 |
| Předmět: |
Physics
Chemical Physics (physics.chem-ph) Quantum Physics Physics and Astronomy (miscellaneous) Formalism (philosophy) Materials Science (miscellaneous) FOS: Physical sciences Solver Unitary state Atomic and Molecular Physics and Optics Coupled cluster Atomic orbital Physics - Chemical Physics Core (graph theory) Electrical and Electronic Engineering Quantum Physics (quant-ph) Quantum Ansatz Mathematical physics |
| DOI: | 10.48550/arxiv.2011.01985 |
| Popis: | 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 N$_2$, H$_2$O, and C$_2$H$_4$, and benchmark systems to illustrate the performance of the combined framework. |
| Databáze: | OpenAIRE |
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