Multiscale Embedding for Quantum Computing
Fuente:
arXiv
Saved in:
| Main Authors: | , , , , , |
|---|---|
| Format: | Preprint |
| Published: |
2024
|
| Subjects: | |
| Online Access: | |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| _version_ | 1866908361044262912 |
|---|---|
| author | Weisburn, Leah P. Cho, Minsik Bensberg, Moritz Meitei, Oinam Romesh Reiher, Markus Van Voorhis, Troy |
| author_facet | Weisburn, Leah P. Cho, Minsik Bensberg, Moritz Meitei, Oinam Romesh Reiher, Markus Van Voorhis, Troy |
| contents | We present a novel multi-scale embedding scheme that links conventional QM/MM embedding and bootstrap embedding (BE) to allow simulations of large chemical systems on limited quantum devices. We also propose a mixed-basis BE scheme that facilitates BE calculations on extended systems using classical computers with limited memory resources. Benchmark data suggest the combination of these two strategies as a robust path in attaining the correlation energies of large realistic systems, combining the proven accuracy of BE with chemical and biological systems of interest in a lower computational cost method. Due to the flexible tunability of the resource requirements and systematic fragment construction, future developments in the realization of quantum computers naturally offer improved accuracy for multi-scale BE calculations. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2409_06813 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Multiscale Embedding for Quantum Computing Weisburn, Leah P. Cho, Minsik Bensberg, Moritz Meitei, Oinam Romesh Reiher, Markus Van Voorhis, Troy Chemical Physics Strongly Correlated Electrons Quantum Physics We present a novel multi-scale embedding scheme that links conventional QM/MM embedding and bootstrap embedding (BE) to allow simulations of large chemical systems on limited quantum devices. We also propose a mixed-basis BE scheme that facilitates BE calculations on extended systems using classical computers with limited memory resources. Benchmark data suggest the combination of these two strategies as a robust path in attaining the correlation energies of large realistic systems, combining the proven accuracy of BE with chemical and biological systems of interest in a lower computational cost method. Due to the flexible tunability of the resource requirements and systematic fragment construction, future developments in the realization of quantum computers naturally offer improved accuracy for multi-scale BE calculations. |
| title | Multiscale Embedding for Quantum Computing |
| topic | Chemical Physics Strongly Correlated Electrons Quantum Physics |
| url | https://arxiv.org/abs/2409.06813 |