Enhancing the accuracy and efficiency of sample-based quantum diagonalization with phaseless auxiliary-field quantum Monte Carlo
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| Main Authors: | , , , , |
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| Format: | Preprint |
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2025
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| _version_ | 1866912550713556992 |
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| author | Danilov, Don Robledo-Moreno, Javier Sung, Kevin J. Motta, Mario Shee, James |
| author_facet | Danilov, Don Robledo-Moreno, Javier Sung, Kevin J. Motta, Mario Shee, James |
| contents | Quantum Selected Configuration Interaction (QSCI) and an extended protocol known as Sample-based Quantum Diagonalization (SQD) have emerged as promising algorithms to solve the electronic Schrödinger equation with noisy quantum computers. In QSCI/SQD a quantum circuit is repeatedly prepared on the quantum device, and measured configurations form a subspace of the many-body Hilbert space in which the Hamiltonian is diagonalized classically. For the dissociation of N$_2$ and a model $\mathrm{[2Fe-2S]}$ cluster (correlating 10 electrons in 26 orbitals and 30 electrons in 20 orbitals, respectively) we show that a non-perturbative stochastic approach, phaseless auxiliary-field quantum Monte Carlo (ph-AFQMC), using truncated SQD trial wavefunctions obtained from quantum hardware can recover a substantial amount (e.g., O(100) mHa) of correlation energy and alleviate the possible sampling redundancy of the QSCI/SQD procedure. Extrapolation of the ph-AFQMC energy versus the energy variance of the SQD trial wavefunctions has the potential to further improve the energy accuracy. |
| format | Preprint |
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arxiv_https___arxiv_org_abs_2503_05967 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Enhancing the accuracy and efficiency of sample-based quantum diagonalization with phaseless auxiliary-field quantum Monte Carlo Danilov, Don Robledo-Moreno, Javier Sung, Kevin J. Motta, Mario Shee, James Quantum Physics Quantum Selected Configuration Interaction (QSCI) and an extended protocol known as Sample-based Quantum Diagonalization (SQD) have emerged as promising algorithms to solve the electronic Schrödinger equation with noisy quantum computers. In QSCI/SQD a quantum circuit is repeatedly prepared on the quantum device, and measured configurations form a subspace of the many-body Hilbert space in which the Hamiltonian is diagonalized classically. For the dissociation of N$_2$ and a model $\mathrm{[2Fe-2S]}$ cluster (correlating 10 electrons in 26 orbitals and 30 electrons in 20 orbitals, respectively) we show that a non-perturbative stochastic approach, phaseless auxiliary-field quantum Monte Carlo (ph-AFQMC), using truncated SQD trial wavefunctions obtained from quantum hardware can recover a substantial amount (e.g., O(100) mHa) of correlation energy and alleviate the possible sampling redundancy of the QSCI/SQD procedure. Extrapolation of the ph-AFQMC energy versus the energy variance of the SQD trial wavefunctions has the potential to further improve the energy accuracy. |
| title | Enhancing the accuracy and efficiency of sample-based quantum diagonalization with phaseless auxiliary-field quantum Monte Carlo |
| topic | Quantum Physics |
| url | https://arxiv.org/abs/2503.05967 |