Efficient Simulation of Quantum Chemistry Problems in an Enlarged Basis Set
We propose a quantum algorithm to simulate the dynamics in quantum chemistry problems. It is based on adding fresh qubits at each Trotter step, which enables a simpler implementation of the dynamics in the extended system. After each step, the extra qubits are recycled, so that the whole process acc...
Saved in:
| Main Authors: | , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
American Physical Society
2025-03-01
|
| Series: | PRX Quantum |
| Online Access: | http://doi.org/10.1103/PRXQuantum.6.010355 |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| _version_ | 1849394931954614272 |
|---|---|
| author | Maxine Luo J. Ignacio Cirac |
| author_facet | Maxine Luo J. Ignacio Cirac |
| author_sort | Maxine Luo |
| collection | DOAJ |
| description | We propose a quantum algorithm to simulate the dynamics in quantum chemistry problems. It is based on adding fresh qubits at each Trotter step, which enables a simpler implementation of the dynamics in the extended system. After each step, the extra qubits are recycled, so that the whole process accurately approximates the correct unitary evolution. A key ingredient of the approach is an isometry that maps a simple diagonal Hamiltonian in the extended system to the original one, and we give a procedure to compute this isometry. We estimate the error at each time step, as well as the number of gates, which scales as O(N^{2}), where N is the number of orbitals. We illustrate our results with three examples: the hydrogen chain, small molecules, and the FeMoco (Fe_{7}MoS_{9}C) molecule. In the hydrogen chain and the hydrogen molecule, we observe that the error scales in the same way as the Trotter error. For FeMoco, we estimate the number of gates in a fault-tolerant setup. |
| format | Article |
| id | doaj-art-69cd8d2519d8438c8b359a4df39d0bae |
| institution | Kabale University |
| issn | 2691-3399 |
| language | English |
| publishDate | 2025-03-01 |
| publisher | American Physical Society |
| record_format | Article |
| series | PRX Quantum |
| spelling | doaj-art-69cd8d2519d8438c8b359a4df39d0bae2025-08-20T03:39:49ZengAmerican Physical SocietyPRX Quantum2691-33992025-03-016101035510.1103/PRXQuantum.6.010355Efficient Simulation of Quantum Chemistry Problems in an Enlarged Basis SetMaxine LuoJ. Ignacio CiracWe propose a quantum algorithm to simulate the dynamics in quantum chemistry problems. It is based on adding fresh qubits at each Trotter step, which enables a simpler implementation of the dynamics in the extended system. After each step, the extra qubits are recycled, so that the whole process accurately approximates the correct unitary evolution. A key ingredient of the approach is an isometry that maps a simple diagonal Hamiltonian in the extended system to the original one, and we give a procedure to compute this isometry. We estimate the error at each time step, as well as the number of gates, which scales as O(N^{2}), where N is the number of orbitals. We illustrate our results with three examples: the hydrogen chain, small molecules, and the FeMoco (Fe_{7}MoS_{9}C) molecule. In the hydrogen chain and the hydrogen molecule, we observe that the error scales in the same way as the Trotter error. For FeMoco, we estimate the number of gates in a fault-tolerant setup.http://doi.org/10.1103/PRXQuantum.6.010355 |
| spellingShingle | Maxine Luo J. Ignacio Cirac Efficient Simulation of Quantum Chemistry Problems in an Enlarged Basis Set PRX Quantum |
| title | Efficient Simulation of Quantum Chemistry Problems in an Enlarged Basis Set |
| title_full | Efficient Simulation of Quantum Chemistry Problems in an Enlarged Basis Set |
| title_fullStr | Efficient Simulation of Quantum Chemistry Problems in an Enlarged Basis Set |
| title_full_unstemmed | Efficient Simulation of Quantum Chemistry Problems in an Enlarged Basis Set |
| title_short | Efficient Simulation of Quantum Chemistry Problems in an Enlarged Basis Set |
| title_sort | efficient simulation of quantum chemistry problems in an enlarged basis set |
| url | http://doi.org/10.1103/PRXQuantum.6.010355 |
| work_keys_str_mv | AT maxineluo efficientsimulationofquantumchemistryproblemsinanenlargedbasisset AT jignaciocirac efficientsimulationofquantumchemistryproblemsinanenlargedbasisset |