The advent of fully variational quantum eigensolvers using a hybrid multiresolution approach
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arXiv
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| Format: | Preprint |
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2024
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| _version_ | 1866911264946520064 |
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| author | Langkabel, Fabian Knecht, Stefan Kottmann, Jakob S. |
| author_facet | Langkabel, Fabian Knecht, Stefan Kottmann, Jakob S. |
| contents | In electronic structure theory, variational methods offer a valuable paradigm for approximating electronic ground states. However, for historical reasons, this principle is mostly restricted to model chemistries in pre-defined fixed basis sets. Especially in quantum computation, these model chemistries are far from an accurate description of the initial electronic Hamiltonian. This work demonstrates a \textit{fully} variational approach to the electronic structure problem by optimizing the orbitals that represent the second-quantized Hamiltonian, alongside a quantum circuit that generates the many-electron wavefunction. To this end, the orbitals are represented within an adaptive multi-wavelet format, guaranteeing numerical precision. We then present explicit numerical protocols and highlight the quantum circuit's role in determining the optimal orbital basis. |
| format | Preprint |
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arxiv_https___arxiv_org_abs_2410_19116 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | The advent of fully variational quantum eigensolvers using a hybrid multiresolution approach Langkabel, Fabian Knecht, Stefan Kottmann, Jakob S. Quantum Physics Chemical Physics Computational Physics In electronic structure theory, variational methods offer a valuable paradigm for approximating electronic ground states. However, for historical reasons, this principle is mostly restricted to model chemistries in pre-defined fixed basis sets. Especially in quantum computation, these model chemistries are far from an accurate description of the initial electronic Hamiltonian. This work demonstrates a \textit{fully} variational approach to the electronic structure problem by optimizing the orbitals that represent the second-quantized Hamiltonian, alongside a quantum circuit that generates the many-electron wavefunction. To this end, the orbitals are represented within an adaptive multi-wavelet format, guaranteeing numerical precision. We then present explicit numerical protocols and highlight the quantum circuit's role in determining the optimal orbital basis. |
| title | The advent of fully variational quantum eigensolvers using a hybrid multiresolution approach |
| topic | Quantum Physics Chemical Physics Computational Physics |
| url | https://arxiv.org/abs/2410.19116 |