Coarse-grained intermolecular interactions on quantum processors
Variational quantum algorithms (VQAs) are increasingly being applied in simulations of strongly bound (covalently bonded) systems using full molecular orbital basis representations. The application of quantum computers to the weakly bound intermolecular and noncovalently bonded regime, however, has...
| Hauptverfasser: | , , , , , |
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| Format: | Journal article |
| Sprache: | English |
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American Physical Society
2022
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| _version_ | 1826307878240124928 |
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| author | Anderson, LW Kiffner, M Barkoutsos, PK Tavernelli, I Crain, J Jaksch, D |
| author_facet | Anderson, LW Kiffner, M Barkoutsos, PK Tavernelli, I Crain, J Jaksch, D |
| author_sort | Anderson, LW |
| collection | OXFORD |
| description | Variational quantum algorithms (VQAs) are increasingly being applied in simulations of strongly bound (covalently bonded) systems using full molecular orbital basis representations. The application of quantum computers to the weakly bound intermolecular and noncovalently bonded regime, however, has remained largely unexplored. In this work, we develop a coarse-grained representation of the electronic response that is ideally suited for determining the ground state of weakly interacting molecules using a VQA. We require qubit numbers that grow linearly with the number of molecules and derive scaling behavior for the number of circuits and measurements required, which compare favorably to traditional variational quantum eigensolver methods. We demonstrate our method on IBM superconducting quantum processors and show its capability to resolve the dispersion energy as a function of separation for a pair of nonpolar molecules—thereby establishing a means by which quantum computers can model Van der Waals interactions directly from zero-point quantum fluctuations. Within this coarse-grained approximation, we conclude that current-generation quantum hardware is capable of probing energies in this weakly bound but nevertheless chemically ubiquitous and biologically important regime. Finally, we perform experiments on simulated and real quantum computers for systems of three, four, and five oscillators as well as oscillators with anharmonic onsite binding potentials; the consequences of the latter are unexamined in large systems using classical computational methods but can be incorporated here with low computational overhead.
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| first_indexed | 2024-03-07T07:09:39Z |
| format | Journal article |
| id | oxford-uuid:b443e8d3-19b2-44e4-82f6-551b5dd0f91d |
| institution | University of Oxford |
| language | English |
| last_indexed | 2024-03-07T07:09:39Z |
| publishDate | 2022 |
| publisher | American Physical Society |
| record_format | dspace |
| spelling | oxford-uuid:b443e8d3-19b2-44e4-82f6-551b5dd0f91d2022-06-15T06:31:00ZCoarse-grained intermolecular interactions on quantum processorsJournal articlehttp://purl.org/coar/resource_type/c_dcae04bcuuid:b443e8d3-19b2-44e4-82f6-551b5dd0f91dEnglishSymplectic ElementsAmerican Physical Society2022Anderson, LWKiffner, MBarkoutsos, PKTavernelli, ICrain, JJaksch, DVariational quantum algorithms (VQAs) are increasingly being applied in simulations of strongly bound (covalently bonded) systems using full molecular orbital basis representations. The application of quantum computers to the weakly bound intermolecular and noncovalently bonded regime, however, has remained largely unexplored. In this work, we develop a coarse-grained representation of the electronic response that is ideally suited for determining the ground state of weakly interacting molecules using a VQA. We require qubit numbers that grow linearly with the number of molecules and derive scaling behavior for the number of circuits and measurements required, which compare favorably to traditional variational quantum eigensolver methods. We demonstrate our method on IBM superconducting quantum processors and show its capability to resolve the dispersion energy as a function of separation for a pair of nonpolar molecules—thereby establishing a means by which quantum computers can model Van der Waals interactions directly from zero-point quantum fluctuations. Within this coarse-grained approximation, we conclude that current-generation quantum hardware is capable of probing energies in this weakly bound but nevertheless chemically ubiquitous and biologically important regime. Finally, we perform experiments on simulated and real quantum computers for systems of three, four, and five oscillators as well as oscillators with anharmonic onsite binding potentials; the consequences of the latter are unexamined in large systems using classical computational methods but can be incorporated here with low computational overhead. |
| spellingShingle | Anderson, LW Kiffner, M Barkoutsos, PK Tavernelli, I Crain, J Jaksch, D Coarse-grained intermolecular interactions on quantum processors |
| title | Coarse-grained intermolecular interactions on quantum processors |
| title_full | Coarse-grained intermolecular interactions on quantum processors |
| title_fullStr | Coarse-grained intermolecular interactions on quantum processors |
| title_full_unstemmed | Coarse-grained intermolecular interactions on quantum processors |
| title_short | Coarse-grained intermolecular interactions on quantum processors |
| title_sort | coarse grained intermolecular interactions on quantum processors |
| work_keys_str_mv | AT andersonlw coarsegrainedintermolecularinteractionsonquantumprocessors AT kiffnerm coarsegrainedintermolecularinteractionsonquantumprocessors AT barkoutsospk coarsegrainedintermolecularinteractionsonquantumprocessors AT tavernellii coarsegrainedintermolecularinteractionsonquantumprocessors AT crainj coarsegrainedintermolecularinteractionsonquantumprocessors AT jakschd coarsegrainedintermolecularinteractionsonquantumprocessors |