Polaritonic coupled-cluster theory
We develop coupled-cluster theory for systems of electrons strongly coupled to photons, providing a promising theoretical tool in polaritonic chemistry with a perspective of application to all types of fermion-boson coupled systems. We show benchmark results for model molecular Hamiltonians coupled...
| Main Authors: | , , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
American Physical Society
2020-06-01
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| Series: | Physical Review Research |
| Online Access: | http://doi.org/10.1103/PhysRevResearch.2.023262 |
| _version_ | 1797211436811812864 |
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| author | Uliana Mordovina Callum Bungey Heiko Appel Peter J. Knowles Angel Rubio Frederick R. Manby |
| author_facet | Uliana Mordovina Callum Bungey Heiko Appel Peter J. Knowles Angel Rubio Frederick R. Manby |
| author_sort | Uliana Mordovina |
| collection | DOAJ |
| description | We develop coupled-cluster theory for systems of electrons strongly coupled to photons, providing a promising theoretical tool in polaritonic chemistry with a perspective of application to all types of fermion-boson coupled systems. We show benchmark results for model molecular Hamiltonians coupled to cavity photons. By comparing to full configuration interaction results for various ground-state properties and optical spectra, we demonstrate that our method captures all key features present in the exact reference, including Rabi splittings and multiphoton processes. Furthermore, a path on how to incorporate our bosonic extension of coupled-cluster theory into existing quantum chemistry programs is given. |
| first_indexed | 2024-04-24T10:26:28Z |
| format | Article |
| id | doaj.art-e86d90cc5c8749d7b5c68c27b565d6c9 |
| institution | Directory Open Access Journal |
| issn | 2643-1564 |
| language | English |
| last_indexed | 2024-04-24T10:26:28Z |
| publishDate | 2020-06-01 |
| publisher | American Physical Society |
| record_format | Article |
| series | Physical Review Research |
| spelling | doaj.art-e86d90cc5c8749d7b5c68c27b565d6c92024-04-12T16:54:50ZengAmerican Physical SocietyPhysical Review Research2643-15642020-06-012202326210.1103/PhysRevResearch.2.023262Polaritonic coupled-cluster theoryUliana MordovinaCallum BungeyHeiko AppelPeter J. KnowlesAngel RubioFrederick R. ManbyWe develop coupled-cluster theory for systems of electrons strongly coupled to photons, providing a promising theoretical tool in polaritonic chemistry with a perspective of application to all types of fermion-boson coupled systems. We show benchmark results for model molecular Hamiltonians coupled to cavity photons. By comparing to full configuration interaction results for various ground-state properties and optical spectra, we demonstrate that our method captures all key features present in the exact reference, including Rabi splittings and multiphoton processes. Furthermore, a path on how to incorporate our bosonic extension of coupled-cluster theory into existing quantum chemistry programs is given.http://doi.org/10.1103/PhysRevResearch.2.023262 |
| spellingShingle | Uliana Mordovina Callum Bungey Heiko Appel Peter J. Knowles Angel Rubio Frederick R. Manby Polaritonic coupled-cluster theory Physical Review Research |
| title | Polaritonic coupled-cluster theory |
| title_full | Polaritonic coupled-cluster theory |
| title_fullStr | Polaritonic coupled-cluster theory |
| title_full_unstemmed | Polaritonic coupled-cluster theory |
| title_short | Polaritonic coupled-cluster theory |
| title_sort | polaritonic coupled cluster theory |
| url | http://doi.org/10.1103/PhysRevResearch.2.023262 |
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