Automatic Algorithm Switching for Accurate Quantum Chemical Calculations
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_ | 1866913196747522048 |
|---|---|
| author | Imamura, Satoshi Kasagi, Akihiko Yoshida, Eiji |
| author_facet | Imamura, Satoshi Kasagi, Akihiko Yoshida, Eiji |
| contents | Quantum chemical calculations (QCC) are computational techniques to analyze the characteristics of molecules. The variational quantum eigensolver (VQE) designed for noisy intermediate-scale quantum (NISQ) computers can be used to calculate the ground-state energies of molecules, while coupled-cluster with singles, doubles, and perturbative triples [CCSD(T)] is regarded as a traditional gold standard algorithm in QCC. The advantage between CCSD(T) and VQE in terms of the accuracy of ground-state energy calculation differs depending on molecular structures.
In this work, we propose an automatic algorithm switching (AAS) technique to accurately calculate the ground-state energies of a target molecule with different bond distances. It automatically switches CCSD(T) and VQE by identifying a bond distance where the accuracy of CCSD(T) begins to drop for a target molecule. Our evaluation using a noise-less quantum computer simulator demonstrates that AAS improves the accuracy to describe the bond breaking processes of molecules compared to CCSD(T) and VQE. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2401_07491 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Automatic Algorithm Switching for Accurate Quantum Chemical Calculations Imamura, Satoshi Kasagi, Akihiko Yoshida, Eiji Chemical Physics Quantum chemical calculations (QCC) are computational techniques to analyze the characteristics of molecules. The variational quantum eigensolver (VQE) designed for noisy intermediate-scale quantum (NISQ) computers can be used to calculate the ground-state energies of molecules, while coupled-cluster with singles, doubles, and perturbative triples [CCSD(T)] is regarded as a traditional gold standard algorithm in QCC. The advantage between CCSD(T) and VQE in terms of the accuracy of ground-state energy calculation differs depending on molecular structures. In this work, we propose an automatic algorithm switching (AAS) technique to accurately calculate the ground-state energies of a target molecule with different bond distances. It automatically switches CCSD(T) and VQE by identifying a bond distance where the accuracy of CCSD(T) begins to drop for a target molecule. Our evaluation using a noise-less quantum computer simulator demonstrates that AAS improves the accuracy to describe the bond breaking processes of molecules compared to CCSD(T) and VQE. |
| title | Automatic Algorithm Switching for Accurate Quantum Chemical Calculations |
| topic | Chemical Physics |
| url | https://arxiv.org/abs/2401.07491 |