Solvent distribution effects on quantum chemical calculations with quantum computers
Fuente:
arXiv
Saved in:
| Main Authors: | , , |
|---|---|
| Format: | Preprint |
| Published: |
2022
|
| Subjects: | |
| Online Access: | |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| _version_ | 1866910394217398272 |
|---|---|
| author | Yoshida, Yuichiro Mizukami, Wataru Yoshida, Norio |
| author_facet | Yoshida, Yuichiro Mizukami, Wataru Yoshida, Norio |
| contents | We present a combination of three-dimensional reference interaction site model self-consistent field (3D-RISM-SCF) theory and the variational quantum eigensolver (VQE) to consider the solvent distribution effects within the framework of quantum-classical hybrid computing. The present method, 3D-RISM-VQE, does not include any statistical errors from the solvent configuration sampling owing to the analytical treatment of the statistical solvent distribution. We apply 3D-RISM-VQE to compute the spatial distribution functions of solvent water around a water molecule, the potential and Helmholtz energy curves of NaCl, and to conduct Helmholtz energy component analysis of H$_2$O and NH$_4^+$. Moreover, we utilize 3D-RISM-VQE to analyze the extent to which solvent effects alter the efficiency of quantum calculations compared with calculations in the gas phase using the $L^1$-norms of molecular electronic Hamiltonians. Our results demonstrate that the efficiency of quantum chemical calculations on a quantum computer in solution is virtually the same as in the gas phase. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2208_12487 |
| institution | arXiv |
| publishDate | 2022 |
| record_format | arxiv |
| spellingShingle | Solvent distribution effects on quantum chemical calculations with quantum computers Yoshida, Yuichiro Mizukami, Wataru Yoshida, Norio Quantum Physics Chemical Physics We present a combination of three-dimensional reference interaction site model self-consistent field (3D-RISM-SCF) theory and the variational quantum eigensolver (VQE) to consider the solvent distribution effects within the framework of quantum-classical hybrid computing. The present method, 3D-RISM-VQE, does not include any statistical errors from the solvent configuration sampling owing to the analytical treatment of the statistical solvent distribution. We apply 3D-RISM-VQE to compute the spatial distribution functions of solvent water around a water molecule, the potential and Helmholtz energy curves of NaCl, and to conduct Helmholtz energy component analysis of H$_2$O and NH$_4^+$. Moreover, we utilize 3D-RISM-VQE to analyze the extent to which solvent effects alter the efficiency of quantum calculations compared with calculations in the gas phase using the $L^1$-norms of molecular electronic Hamiltonians. Our results demonstrate that the efficiency of quantum chemical calculations on a quantum computer in solution is virtually the same as in the gas phase. |
| title | Solvent distribution effects on quantum chemical calculations with quantum computers |
| topic | Quantum Physics Chemical Physics |
| url | https://arxiv.org/abs/2208.12487 |