Ground state property calculations of LiHn complexes using IBM Qiskit’s quantum simulator
In this study, the variational quantum eigensolver (VQE) on a quantum simulator is used in calculating ground state electronic structure properties of the LiHn, n = 1–3, complexes including their singly charged ions. Results calculated using classical electronic structure algorithms are also include...
| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
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AIP Publishing LLC
2024-03-01
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| Series: | AIP Advances |
| Online Access: | http://dx.doi.org/10.1063/5.0188249 |
| _version_ | 1827296696110940160 |
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| author | Benjamin Avramidis Hari P. Paudel Dominic Alfonso Yuhua Duan Kenneth D. Jordan |
| author_facet | Benjamin Avramidis Hari P. Paudel Dominic Alfonso Yuhua Duan Kenneth D. Jordan |
| author_sort | Benjamin Avramidis |
| collection | DOAJ |
| description | In this study, the variational quantum eigensolver (VQE) on a quantum simulator is used in calculating ground state electronic structure properties of the LiHn, n = 1–3, complexes including their singly charged ions. Results calculated using classical electronic structure algorithms are also included. We investigate the use of the unitary coupled cluster with singles and doubles (UCCSD) Ansatz using VQE within Qiskit and compare results to full configuration interaction (FCI) calculations. Computed ground state energies, electron affinities, ionization potentials, and dipole moments are considered. We report the first-of-its-kind simulated quantum computing results of selected LiHn species and use the parity orbital to qubit mapping scheme. We find that VQE/UCCSD results are comparable to classical coupled clusters with singles and doubles for all considered systems with respect to FCI. A VQE calculation cost evaluation is included in which we evaluate performance using both Jordan–Wigner and parity orbital to qubit mapping schemes. We also discuss some of the current limitations of utilizing VQE for the study of chemical systems. |
| first_indexed | 2024-04-24T14:44:02Z |
| format | Article |
| id | doaj.art-92f359f20a1b40b6a7560d99e41a0200 |
| institution | Directory Open Access Journal |
| issn | 2158-3226 |
| language | English |
| last_indexed | 2024-04-24T14:44:02Z |
| publishDate | 2024-03-01 |
| publisher | AIP Publishing LLC |
| record_format | Article |
| series | AIP Advances |
| spelling | doaj.art-92f359f20a1b40b6a7560d99e41a02002024-04-02T20:29:17ZengAIP Publishing LLCAIP Advances2158-32262024-03-01143035047035047-1110.1063/5.0188249Ground state property calculations of LiHn complexes using IBM Qiskit’s quantum simulatorBenjamin Avramidis0Hari P. Paudel1Dominic Alfonso2Yuhua Duan3Kenneth D. Jordan4National Energy Technology Laboratory, United States Department of Energy, Pittsburgh, Pennsylvania 15234, USANational Energy Technology Laboratory, United States Department of Energy, Pittsburgh, Pennsylvania 15234, USANational Energy Technology Laboratory, United States Department of Energy, Pittsburgh, Pennsylvania 15234, USANational Energy Technology Laboratory, United States Department of Energy, Pittsburgh, Pennsylvania 15234, USAChemistry Department, University of Pittsburgh, 219 Parkman Ave., Pittsburgh, Pennsylvania 15260, USAIn this study, the variational quantum eigensolver (VQE) on a quantum simulator is used in calculating ground state electronic structure properties of the LiHn, n = 1–3, complexes including their singly charged ions. Results calculated using classical electronic structure algorithms are also included. We investigate the use of the unitary coupled cluster with singles and doubles (UCCSD) Ansatz using VQE within Qiskit and compare results to full configuration interaction (FCI) calculations. Computed ground state energies, electron affinities, ionization potentials, and dipole moments are considered. We report the first-of-its-kind simulated quantum computing results of selected LiHn species and use the parity orbital to qubit mapping scheme. We find that VQE/UCCSD results are comparable to classical coupled clusters with singles and doubles for all considered systems with respect to FCI. A VQE calculation cost evaluation is included in which we evaluate performance using both Jordan–Wigner and parity orbital to qubit mapping schemes. We also discuss some of the current limitations of utilizing VQE for the study of chemical systems.http://dx.doi.org/10.1063/5.0188249 |
| spellingShingle | Benjamin Avramidis Hari P. Paudel Dominic Alfonso Yuhua Duan Kenneth D. Jordan Ground state property calculations of LiHn complexes using IBM Qiskit’s quantum simulator AIP Advances |
| title | Ground state property calculations of LiHn complexes using IBM Qiskit’s quantum simulator |
| title_full | Ground state property calculations of LiHn complexes using IBM Qiskit’s quantum simulator |
| title_fullStr | Ground state property calculations of LiHn complexes using IBM Qiskit’s quantum simulator |
| title_full_unstemmed | Ground state property calculations of LiHn complexes using IBM Qiskit’s quantum simulator |
| title_short | Ground state property calculations of LiHn complexes using IBM Qiskit’s quantum simulator |
| title_sort | ground state property calculations of lihn complexes using ibm qiskit s quantum simulator |
| url | http://dx.doi.org/10.1063/5.0188249 |
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