Quantum simulation of realistic materials in first quantization using non-local pseudopotentials
Abstract This paper improves and demonstrates the usefulness of the first quantized plane-wave algorithms for the quantum simulation of electronic structure. We describe our quantum algorithm for first quantized simulation that accurately includes pseudopotentials. We focus on the Goedecker-Tetter-H...
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| Format: | Article |
| Language: | English |
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Nature Portfolio
2024-12-01
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| Series: | npj Quantum Information |
| Online Access: | https://doi.org/10.1038/s41534-024-00896-9 |
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| author | Dominic W. Berry Nicholas C. Rubin Ahmed O. Elnabawy Gabriele Ahlers A. Eugene DePrince Joonho Lee Christian Gogolin Ryan Babbush |
| author_facet | Dominic W. Berry Nicholas C. Rubin Ahmed O. Elnabawy Gabriele Ahlers A. Eugene DePrince Joonho Lee Christian Gogolin Ryan Babbush |
| author_sort | Dominic W. Berry |
| collection | DOAJ |
| description | Abstract This paper improves and demonstrates the usefulness of the first quantized plane-wave algorithms for the quantum simulation of electronic structure. We describe our quantum algorithm for first quantized simulation that accurately includes pseudopotentials. We focus on the Goedecker-Tetter-Hutter pseudopotential, and despite its complicated form, we block encode the associated operator without significantly increasing the overall cost of quantum simulation. This is surprising since simulating the nuclear potential is much simpler without pseudopotentials, yet is still the bottleneck. We also generalize prior methods to enable the simulation of materials with non-cubic unit cells, which requires nontrivial modifications. Finally, we combine these techniques to estimate block-encoding costs for commercially relevant instances of heterogeneous catalysis (e.g. carbon monoxide adsorption) and compare to the quantum resources needed to simulate materials in second quantization. We conclude that for computational cells with many particles, first quantization often requires meaningfully less spacetime volume. |
| format | Article |
| id | doaj-art-b1df72fbbb94461ba9ddd85c6ec31d10 |
| institution | Kabale University |
| issn | 2056-6387 |
| language | English |
| publishDate | 2024-12-01 |
| publisher | Nature Portfolio |
| record_format | Article |
| series | npj Quantum Information |
| spelling | doaj-art-b1df72fbbb94461ba9ddd85c6ec31d102024-12-22T12:39:37ZengNature Portfolionpj Quantum Information2056-63872024-12-0110112910.1038/s41534-024-00896-9Quantum simulation of realistic materials in first quantization using non-local pseudopotentialsDominic W. Berry0Nicholas C. Rubin1Ahmed O. Elnabawy2Gabriele Ahlers3A. Eugene DePrince4Joonho Lee5Christian Gogolin6Ryan Babbush7School of Mathematical and Physical Sciences, Macquarie UniversityGoogle Quantum AICovestro Deutschland AGCovestro Deutschland AGGoogle Quantum AIGoogle Quantum AICovestro Deutschland AGGoogle Quantum AIAbstract This paper improves and demonstrates the usefulness of the first quantized plane-wave algorithms for the quantum simulation of electronic structure. We describe our quantum algorithm for first quantized simulation that accurately includes pseudopotentials. We focus on the Goedecker-Tetter-Hutter pseudopotential, and despite its complicated form, we block encode the associated operator without significantly increasing the overall cost of quantum simulation. This is surprising since simulating the nuclear potential is much simpler without pseudopotentials, yet is still the bottleneck. We also generalize prior methods to enable the simulation of materials with non-cubic unit cells, which requires nontrivial modifications. Finally, we combine these techniques to estimate block-encoding costs for commercially relevant instances of heterogeneous catalysis (e.g. carbon monoxide adsorption) and compare to the quantum resources needed to simulate materials in second quantization. We conclude that for computational cells with many particles, first quantization often requires meaningfully less spacetime volume.https://doi.org/10.1038/s41534-024-00896-9 |
| spellingShingle | Dominic W. Berry Nicholas C. Rubin Ahmed O. Elnabawy Gabriele Ahlers A. Eugene DePrince Joonho Lee Christian Gogolin Ryan Babbush Quantum simulation of realistic materials in first quantization using non-local pseudopotentials npj Quantum Information |
| title | Quantum simulation of realistic materials in first quantization using non-local pseudopotentials |
| title_full | Quantum simulation of realistic materials in first quantization using non-local pseudopotentials |
| title_fullStr | Quantum simulation of realistic materials in first quantization using non-local pseudopotentials |
| title_full_unstemmed | Quantum simulation of realistic materials in first quantization using non-local pseudopotentials |
| title_short | Quantum simulation of realistic materials in first quantization using non-local pseudopotentials |
| title_sort | quantum simulation of realistic materials in first quantization using non local pseudopotentials |
| url | https://doi.org/10.1038/s41534-024-00896-9 |
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