Multiconfiguration Pair-Density Functional Theory Calculations of Low-lying States of Complex Chemical Systems with Quantum Computers
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arXiv
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| Autores principales: | , , , , |
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| Formato: | Preprint |
| Publicado: |
2026
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| _version_ | 1866915944224260096 |
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| author | Liu, Zhanou Chen, Yuhao Ma, Yingjin He, Xiao Deng, Yuxin |
| author_facet | Liu, Zhanou Chen, Yuhao Ma, Yingjin He, Xiao Deng, Yuxin |
| contents | Accurately describing strong electron correlation in complex systems remains a prominent challenge in computational chemistry as near-term quantum algorithms treating total correlation often require prohibitively deep circuits. Here we present a hybrid strategy combining the Variational Quantum Eigensolver with Multiconfiguration Pair-Density Functional Theory to efficiently decouple correlation effects. This approach confines static correlation to a compact multireference quantum state while recovering dynamic correlation through a classical on-top density functional using reduced-density information. By enabling self-consistent orbital optimization, the method significantly reduces quantum resource overheads without sacrificing physical rigor. We demonstrate chemical accuracy on standard benchmarks by reproducing C$_2$ equilibrium bond lengths and benzene excitation energies with mean absolute errors of 0.006 Å and 0.048 eV respectively. Most notably, for the strongly correlated Cr$_2$ dimer requiring a large complete active space (48e, 42o), the framework yields a bound potential-energy curve and recovers qualitative dissociation behavior despite realistic hardware noise. These results establish that separating correlation types provides a practical route to reliable predictions on near-term quantum hardware. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2602_10435 |
| institution | arXiv |
| publishDate | 2026 |
| record_format | arxiv |
| spellingShingle | Multiconfiguration Pair-Density Functional Theory Calculations of Low-lying States of Complex Chemical Systems with Quantum Computers Liu, Zhanou Chen, Yuhao Ma, Yingjin He, Xiao Deng, Yuxin Computational Engineering, Finance, and Science Accurately describing strong electron correlation in complex systems remains a prominent challenge in computational chemistry as near-term quantum algorithms treating total correlation often require prohibitively deep circuits. Here we present a hybrid strategy combining the Variational Quantum Eigensolver with Multiconfiguration Pair-Density Functional Theory to efficiently decouple correlation effects. This approach confines static correlation to a compact multireference quantum state while recovering dynamic correlation through a classical on-top density functional using reduced-density information. By enabling self-consistent orbital optimization, the method significantly reduces quantum resource overheads without sacrificing physical rigor. We demonstrate chemical accuracy on standard benchmarks by reproducing C$_2$ equilibrium bond lengths and benzene excitation energies with mean absolute errors of 0.006 Å and 0.048 eV respectively. Most notably, for the strongly correlated Cr$_2$ dimer requiring a large complete active space (48e, 42o), the framework yields a bound potential-energy curve and recovers qualitative dissociation behavior despite realistic hardware noise. These results establish that separating correlation types provides a practical route to reliable predictions on near-term quantum hardware. |
| title | Multiconfiguration Pair-Density Functional Theory Calculations of Low-lying States of Complex Chemical Systems with Quantum Computers |
| topic | Computational Engineering, Finance, and Science |
| url | https://arxiv.org/abs/2602.10435 |