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| Main Authors: | , , , , |
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| Format: | Preprint |
| Published: |
2024
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| Subjects: | |
| Online Access: | https://arxiv.org/abs/2411.07352 |
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| _version_ | 1866908490130259968 |
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| author | Liang, Yu Hsuan Zhang, Xing Chan, Garnet Kin-Lic Berkelbach, Timothy C. Ye, Hong-Zhou |
| author_facet | Liang, Yu Hsuan Zhang, Xing Chan, Garnet Kin-Lic Berkelbach, Timothy C. Ye, Hong-Zhou |
| contents | We present an efficient implementation of the random phase approximation (RPA) for molecular systems within the domain-based local pair natural orbital (DLPNO) framework. With optimized parameters, DLPNO-RPA achieves approximately 99.9% accuracy in the total correlation energy compared to a canonical implementation, enabling highly accurate reaction energies and potential energy surfaces to be computed while substantially reducing computational costs. As an application, we demonstrate the capability of DLPNO-RPA to efficiently calculate basis set-converged binding energies for a set of large molecules, with results showing excellent agreement with high-level reference data from both coupled cluster and diffusion Monte Carlo. This development paves the way for the routine use of RPA-based methods in molecular quantum chemistry. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2411_07352 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Efficient Implementation of the Random Phase Approximation with Domain-based Local Pair Natural Orbitals Liang, Yu Hsuan Zhang, Xing Chan, Garnet Kin-Lic Berkelbach, Timothy C. Ye, Hong-Zhou Chemical Physics We present an efficient implementation of the random phase approximation (RPA) for molecular systems within the domain-based local pair natural orbital (DLPNO) framework. With optimized parameters, DLPNO-RPA achieves approximately 99.9% accuracy in the total correlation energy compared to a canonical implementation, enabling highly accurate reaction energies and potential energy surfaces to be computed while substantially reducing computational costs. As an application, we demonstrate the capability of DLPNO-RPA to efficiently calculate basis set-converged binding energies for a set of large molecules, with results showing excellent agreement with high-level reference data from both coupled cluster and diffusion Monte Carlo. This development paves the way for the routine use of RPA-based methods in molecular quantum chemistry. |
| title | Efficient Implementation of the Random Phase Approximation with Domain-based Local Pair Natural Orbitals |
| topic | Chemical Physics |
| url | https://arxiv.org/abs/2411.07352 |