Modeling noncovalent interatomic interactions on a photonic quantum computer
Noncovalent interactions are a key ingredient to determine the structure, stability, and dynamics of materials, molecules, and biological complexes. However, accurately capturing these interactions is a complex quantum many-body problem, with no efficient solution available on classical computers. A...
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
| Published: |
American Physical Society
2023-10-01
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| Series: | Physical Review Research |
| Online Access: | http://doi.org/10.1103/PhysRevResearch.5.043072 |
| _version_ | 1797210386976473088 |
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| author | Matthieu Sarkis Alessio Fallani Alexandre Tkatchenko |
| author_facet | Matthieu Sarkis Alessio Fallani Alexandre Tkatchenko |
| author_sort | Matthieu Sarkis |
| collection | DOAJ |
| description | Noncovalent interactions are a key ingredient to determine the structure, stability, and dynamics of materials, molecules, and biological complexes. However, accurately capturing these interactions is a complex quantum many-body problem, with no efficient solution available on classical computers. A widely used model to accurately and efficiently model noncovalent interactions is the Coulomb-coupled quantum Drude oscillator (cQDO) many-body Hamiltonian, for which no exact solution is known. We show that the cQDO model lends itself naturally to simulation on a photonic quantum computer, and we calculate the binding energy curve of diatomic systems by leveraging Xanadu's strawberry fields photonics library. Our study substantially extends the applicability of quantum computing to atomistic modeling by showing a proof-of-concept application to noncovalent interactions, beyond the standard electronic-structure problem of small molecules. Remarkably, we find that two coupled bosonic QDOs exhibit a stable bond. In addition, our study suggests efficient functional forms for cQDO wave functions that can be optimized on classical computers, and capture the bonded-to-noncovalent transition for increasing interatomic distances. |
| first_indexed | 2024-04-24T10:09:47Z |
| format | Article |
| id | doaj.art-9502865153c94a02be64ceb37bb6ee24 |
| institution | Directory Open Access Journal |
| issn | 2643-1564 |
| language | English |
| last_indexed | 2024-04-24T10:09:47Z |
| publishDate | 2023-10-01 |
| publisher | American Physical Society |
| record_format | Article |
| series | Physical Review Research |
| spelling | doaj.art-9502865153c94a02be64ceb37bb6ee242024-04-12T17:35:20ZengAmerican Physical SocietyPhysical Review Research2643-15642023-10-015404307210.1103/PhysRevResearch.5.043072Modeling noncovalent interatomic interactions on a photonic quantum computerMatthieu SarkisAlessio FallaniAlexandre TkatchenkoNoncovalent interactions are a key ingredient to determine the structure, stability, and dynamics of materials, molecules, and biological complexes. However, accurately capturing these interactions is a complex quantum many-body problem, with no efficient solution available on classical computers. A widely used model to accurately and efficiently model noncovalent interactions is the Coulomb-coupled quantum Drude oscillator (cQDO) many-body Hamiltonian, for which no exact solution is known. We show that the cQDO model lends itself naturally to simulation on a photonic quantum computer, and we calculate the binding energy curve of diatomic systems by leveraging Xanadu's strawberry fields photonics library. Our study substantially extends the applicability of quantum computing to atomistic modeling by showing a proof-of-concept application to noncovalent interactions, beyond the standard electronic-structure problem of small molecules. Remarkably, we find that two coupled bosonic QDOs exhibit a stable bond. In addition, our study suggests efficient functional forms for cQDO wave functions that can be optimized on classical computers, and capture the bonded-to-noncovalent transition for increasing interatomic distances.http://doi.org/10.1103/PhysRevResearch.5.043072 |
| spellingShingle | Matthieu Sarkis Alessio Fallani Alexandre Tkatchenko Modeling noncovalent interatomic interactions on a photonic quantum computer Physical Review Research |
| title | Modeling noncovalent interatomic interactions on a photonic quantum computer |
| title_full | Modeling noncovalent interatomic interactions on a photonic quantum computer |
| title_fullStr | Modeling noncovalent interatomic interactions on a photonic quantum computer |
| title_full_unstemmed | Modeling noncovalent interatomic interactions on a photonic quantum computer |
| title_short | Modeling noncovalent interatomic interactions on a photonic quantum computer |
| title_sort | modeling noncovalent interatomic interactions on a photonic quantum computer |
| url | http://doi.org/10.1103/PhysRevResearch.5.043072 |
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