Fault-Tolerant Quantum Algorithm for Symmetry-Adapted Perturbation Theory
The efficient computation of observables beyond the total energy is a key challenge and opportunity for fault-tolerant quantum computing approaches in quantum chemistry. Here, we consider the symmetry-adapted perturbation-theory (SAPT) components of the interaction energy as a prototypical example o...
| Main Authors: | , , , , , , , , , , , |
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| Format: | Article |
| Language: | English |
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American Physical Society
2024-03-01
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| Series: | PRX Quantum |
| Online Access: | http://doi.org/10.1103/PRXQuantum.5.010336 |
| _version_ | 1797278800083419136 |
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| author | Cristian L. Cortes Matthias Loipersberger Robert M. Parrish Sam Morley-Short William Pol Sukin Sim Mark Steudtner Christofer S. Tautermann Matthias Degroote Nikolaj Moll Raffaele Santagati Michael Streif |
| author_facet | Cristian L. Cortes Matthias Loipersberger Robert M. Parrish Sam Morley-Short William Pol Sukin Sim Mark Steudtner Christofer S. Tautermann Matthias Degroote Nikolaj Moll Raffaele Santagati Michael Streif |
| author_sort | Cristian L. Cortes |
| collection | DOAJ |
| description | The efficient computation of observables beyond the total energy is a key challenge and opportunity for fault-tolerant quantum computing approaches in quantum chemistry. Here, we consider the symmetry-adapted perturbation-theory (SAPT) components of the interaction energy as a prototypical example of such an observable. We provide a guide for calculating this observable on a fault-tolerant quantum computer while optimizing the required computational resources. Specifically, we present a quantum algorithm that estimates interaction energies at the first-order SAPT level with a Heisenberg-limited scaling. To this end, we exploit a high-order tensor-factorization and block-encoding technique that efficiently represents each SAPT observable. To quantify the computational cost of our methodology, we provide resource estimates in terms of the required number of logical qubits and Toffoli gates to execute our algorithm for a range of benchmark molecules, also taking into account the cost of the eigenstate preparation and the cost of block encoding the SAPT observables. Finally, we perform the resource estimation for a heme and artemisinin complex as a representative large-scale system encountered in drug design, highlighting the performance of our algorithm in this new benchmark study and discussing possible bottlenecks that may be improved in future work. |
| first_indexed | 2024-03-07T16:13:26Z |
| format | Article |
| id | doaj.art-df48d5b94e384f09bc4d4aca9d96e953 |
| institution | Directory Open Access Journal |
| issn | 2691-3399 |
| language | English |
| last_indexed | 2024-03-07T16:13:26Z |
| publishDate | 2024-03-01 |
| publisher | American Physical Society |
| record_format | Article |
| series | PRX Quantum |
| spelling | doaj.art-df48d5b94e384f09bc4d4aca9d96e9532024-03-04T16:40:38ZengAmerican Physical SocietyPRX Quantum2691-33992024-03-015101033610.1103/PRXQuantum.5.010336Fault-Tolerant Quantum Algorithm for Symmetry-Adapted Perturbation TheoryCristian L. CortesMatthias LoipersbergerRobert M. ParrishSam Morley-ShortWilliam PolSukin SimMark SteudtnerChristofer S. TautermannMatthias DegrooteNikolaj MollRaffaele SantagatiMichael StreifThe efficient computation of observables beyond the total energy is a key challenge and opportunity for fault-tolerant quantum computing approaches in quantum chemistry. Here, we consider the symmetry-adapted perturbation-theory (SAPT) components of the interaction energy as a prototypical example of such an observable. We provide a guide for calculating this observable on a fault-tolerant quantum computer while optimizing the required computational resources. Specifically, we present a quantum algorithm that estimates interaction energies at the first-order SAPT level with a Heisenberg-limited scaling. To this end, we exploit a high-order tensor-factorization and block-encoding technique that efficiently represents each SAPT observable. To quantify the computational cost of our methodology, we provide resource estimates in terms of the required number of logical qubits and Toffoli gates to execute our algorithm for a range of benchmark molecules, also taking into account the cost of the eigenstate preparation and the cost of block encoding the SAPT observables. Finally, we perform the resource estimation for a heme and artemisinin complex as a representative large-scale system encountered in drug design, highlighting the performance of our algorithm in this new benchmark study and discussing possible bottlenecks that may be improved in future work.http://doi.org/10.1103/PRXQuantum.5.010336 |
| spellingShingle | Cristian L. Cortes Matthias Loipersberger Robert M. Parrish Sam Morley-Short William Pol Sukin Sim Mark Steudtner Christofer S. Tautermann Matthias Degroote Nikolaj Moll Raffaele Santagati Michael Streif Fault-Tolerant Quantum Algorithm for Symmetry-Adapted Perturbation Theory PRX Quantum |
| title | Fault-Tolerant Quantum Algorithm for Symmetry-Adapted Perturbation Theory |
| title_full | Fault-Tolerant Quantum Algorithm for Symmetry-Adapted Perturbation Theory |
| title_fullStr | Fault-Tolerant Quantum Algorithm for Symmetry-Adapted Perturbation Theory |
| title_full_unstemmed | Fault-Tolerant Quantum Algorithm for Symmetry-Adapted Perturbation Theory |
| title_short | Fault-Tolerant Quantum Algorithm for Symmetry-Adapted Perturbation Theory |
| title_sort | fault tolerant quantum algorithm for symmetry adapted perturbation theory |
| url | http://doi.org/10.1103/PRXQuantum.5.010336 |
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