Quantum simulation of excited states from parallel contracted quantum eigensolvers
Computing excited-state properties of molecules and solids is considered one of the most important near-term applications of quantum computers. While many of the current excited-state quantum algorithms differ in circuit architecture, specific exploitation of quantum advantage, or result quality, on...
| Main Authors: | , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
IOP Publishing
2024-01-01
|
| Series: | New Journal of Physics |
| Subjects: | |
| Online Access: | https://doi.org/10.1088/1367-2630/ad2d1d |
| _version_ | 1797261669004476416 |
|---|---|
| author | Carlos L Benavides-Riveros Yuchen Wang Samuel Warren David A Mazziotti |
| author_facet | Carlos L Benavides-Riveros Yuchen Wang Samuel Warren David A Mazziotti |
| author_sort | Carlos L Benavides-Riveros |
| collection | DOAJ |
| description | Computing excited-state properties of molecules and solids is considered one of the most important near-term applications of quantum computers. While many of the current excited-state quantum algorithms differ in circuit architecture, specific exploitation of quantum advantage, or result quality, one common feature is their rooting in the Schrödinger equation. However, through contracting (or projecting) the eigenvalue equation, more efficient strategies can be designed for near-term quantum devices. Here we demonstrate that when combined with the Rayleigh–Ritz variational principle for mixed quantum states, the ground-state contracted quantum eigensolver (CQE) can be generalized to compute any number of quantum eigenstates simultaneously. We introduce two excited-state (anti-Hermitian) CQEs that perform the excited-state calculation while inheriting many of the remarkable features of the original ground-state version of the algorithm, such as its scalability. To showcase our approach, we study several model and chemical Hamiltonians and investigate the performance of different implementations. |
| first_indexed | 2024-04-24T23:44:53Z |
| format | Article |
| id | doaj.art-c9d57a4c1bdc418483e80d22aae6c782 |
| institution | Directory Open Access Journal |
| issn | 1367-2630 |
| language | English |
| last_indexed | 2024-04-24T23:44:53Z |
| publishDate | 2024-01-01 |
| publisher | IOP Publishing |
| record_format | Article |
| series | New Journal of Physics |
| spelling | doaj.art-c9d57a4c1bdc418483e80d22aae6c7822024-03-15T09:33:32ZengIOP PublishingNew Journal of Physics1367-26302024-01-0126303302010.1088/1367-2630/ad2d1dQuantum simulation of excited states from parallel contracted quantum eigensolversCarlos L Benavides-Riveros0https://orcid.org/0000-0001-6924-727XYuchen Wang1https://orcid.org/0000-0003-0479-3776Samuel Warren2https://orcid.org/0000-0001-5713-4454David A Mazziotti3https://orcid.org/0000-0002-9938-3886Pitaevskii BEC Center , CNR-INO and Dipartimento di Fisica, Università di Trento, I-38123 Trento, ItalyDepartment of Chemistry and The James Franck Institute , The University of Chicago, Chicago, IL 60637, United States of AmericaDepartment of Chemistry and The James Franck Institute , The University of Chicago, Chicago, IL 60637, United States of AmericaDepartment of Chemistry and The James Franck Institute , The University of Chicago, Chicago, IL 60637, United States of AmericaComputing excited-state properties of molecules and solids is considered one of the most important near-term applications of quantum computers. While many of the current excited-state quantum algorithms differ in circuit architecture, specific exploitation of quantum advantage, or result quality, one common feature is their rooting in the Schrödinger equation. However, through contracting (or projecting) the eigenvalue equation, more efficient strategies can be designed for near-term quantum devices. Here we demonstrate that when combined with the Rayleigh–Ritz variational principle for mixed quantum states, the ground-state contracted quantum eigensolver (CQE) can be generalized to compute any number of quantum eigenstates simultaneously. We introduce two excited-state (anti-Hermitian) CQEs that perform the excited-state calculation while inheriting many of the remarkable features of the original ground-state version of the algorithm, such as its scalability. To showcase our approach, we study several model and chemical Hamiltonians and investigate the performance of different implementations.https://doi.org/10.1088/1367-2630/ad2d1dexcited statesquantum simulationanti-Hermitian contracted Schrödinger equationnon-unitary transformationswave function ansatzcontracted quantum eigensolver |
| spellingShingle | Carlos L Benavides-Riveros Yuchen Wang Samuel Warren David A Mazziotti Quantum simulation of excited states from parallel contracted quantum eigensolvers New Journal of Physics excited states quantum simulation anti-Hermitian contracted Schrödinger equation non-unitary transformations wave function ansatz contracted quantum eigensolver |
| title | Quantum simulation of excited states from parallel contracted quantum eigensolvers |
| title_full | Quantum simulation of excited states from parallel contracted quantum eigensolvers |
| title_fullStr | Quantum simulation of excited states from parallel contracted quantum eigensolvers |
| title_full_unstemmed | Quantum simulation of excited states from parallel contracted quantum eigensolvers |
| title_short | Quantum simulation of excited states from parallel contracted quantum eigensolvers |
| title_sort | quantum simulation of excited states from parallel contracted quantum eigensolvers |
| topic | excited states quantum simulation anti-Hermitian contracted Schrödinger equation non-unitary transformations wave function ansatz contracted quantum eigensolver |
| url | https://doi.org/10.1088/1367-2630/ad2d1d |
| work_keys_str_mv | AT carloslbenavidesriveros quantumsimulationofexcitedstatesfromparallelcontractedquantumeigensolvers AT yuchenwang quantumsimulationofexcitedstatesfromparallelcontractedquantumeigensolvers AT samuelwarren quantumsimulationofexcitedstatesfromparallelcontractedquantumeigensolvers AT davidamazziotti quantumsimulationofexcitedstatesfromparallelcontractedquantumeigensolvers |