A general framework for active space embedding methods: applications in quantum computing
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arXiv
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| Hauptverfasser: | , , , , |
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| Format: | Preprint |
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2024
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| _version_ | 1866913620164608000 |
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| author | Battaglia, Stefano Rossmannek, Max Rybkin, Vladimir V. Tavernelli, Ivano Hutter, Jürg |
| author_facet | Battaglia, Stefano Rossmannek, Max Rybkin, Vladimir V. Tavernelli, Ivano Hutter, Jürg |
| contents | We developed a general framework for hybrid quantum-classical computing of molecular and periodic embedding approaches based on an orbital space separation of the fragment and environment degrees of freedom. We demonstrate its potential by presenting a specific implementation of periodic range-separated DFT coupled to a quantum circuit ansatz, whereby the variational quantum eigensolver and the quantum equation-of-motion algorithm are used to obtain the low-lying spectrum of the embedded fragment Hamiltonian. Application of this scheme to study localized electronic states in materials is showcased through the accurate prediction of the optical properties of the neutral oxygen vacancy in magnesium oxide (MgO). Despite some discrepancies in the position of the main absorption band, the method demonstrates competitive performance compared to state-of-the-art ab initio approaches, particularly evidenced by the excellent agreement with the experimental photoluminescence emission peak. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2404_18737 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | A general framework for active space embedding methods: applications in quantum computing Battaglia, Stefano Rossmannek, Max Rybkin, Vladimir V. Tavernelli, Ivano Hutter, Jürg Chemical Physics Materials Science Strongly Correlated Electrons Quantum Physics We developed a general framework for hybrid quantum-classical computing of molecular and periodic embedding approaches based on an orbital space separation of the fragment and environment degrees of freedom. We demonstrate its potential by presenting a specific implementation of periodic range-separated DFT coupled to a quantum circuit ansatz, whereby the variational quantum eigensolver and the quantum equation-of-motion algorithm are used to obtain the low-lying spectrum of the embedded fragment Hamiltonian. Application of this scheme to study localized electronic states in materials is showcased through the accurate prediction of the optical properties of the neutral oxygen vacancy in magnesium oxide (MgO). Despite some discrepancies in the position of the main absorption band, the method demonstrates competitive performance compared to state-of-the-art ab initio approaches, particularly evidenced by the excellent agreement with the experimental photoluminescence emission peak. |
| title | A general framework for active space embedding methods: applications in quantum computing |
| topic | Chemical Physics Materials Science Strongly Correlated Electrons Quantum Physics |
| url | https://arxiv.org/abs/2404.18737 |