DLPNO-MP2 for Periodic Systems using Megacell Embedding
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| Format: | Preprint |
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2025
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| _version_ | 1866915388135047168 |
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| author | Zhu, Andrew Nejad, Arman Komonvasee, Poramas Sorathia, Kesha Tew, David P. |
| author_facet | Zhu, Andrew Nejad, Arman Komonvasee, Poramas Sorathia, Kesha Tew, David P. |
| contents | We present a domain-based local pair natural orbital Møller--Plesset second order perturbation theory (DLPNO-MP2) for periodic systems, working within an LCAO formalism within the Tubromole program package. This approach, Megacell-DLPNO-MP2, embeds a supercell correlation treatment within a megacell and does not involve periodic image summation for the Coulomb integrals. Working in a basis of well-localised Wannier functions, periodicity is instead imposed through rigorous translational symmetry of Hamiltonian integrals and wavefunction parameters. The accuracy of the method is validated through comparison with a complementary periodic DLPNO-MP2 method that employs Born--von K{á}rm{á}n boundary conditions, described in paper I of this series. The PNO approximations are shown to be equivalent in the two approaches and entirely consistent with molecular DLPNO-MP2 calculations. The Megacell-DLPNO-MP2 method displays sub-linear scaling with respect to supercell size at the asymptotic limit and example calculations are presented with up to 15000 basis functions in the correlation treatment. |
| format | Preprint |
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arxiv_https___arxiv_org_abs_2507_09814 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | DLPNO-MP2 for Periodic Systems using Megacell Embedding Zhu, Andrew Nejad, Arman Komonvasee, Poramas Sorathia, Kesha Tew, David P. Chemical Physics Materials Science Computational Physics We present a domain-based local pair natural orbital Møller--Plesset second order perturbation theory (DLPNO-MP2) for periodic systems, working within an LCAO formalism within the Tubromole program package. This approach, Megacell-DLPNO-MP2, embeds a supercell correlation treatment within a megacell and does not involve periodic image summation for the Coulomb integrals. Working in a basis of well-localised Wannier functions, periodicity is instead imposed through rigorous translational symmetry of Hamiltonian integrals and wavefunction parameters. The accuracy of the method is validated through comparison with a complementary periodic DLPNO-MP2 method that employs Born--von K{á}rm{á}n boundary conditions, described in paper I of this series. The PNO approximations are shown to be equivalent in the two approaches and entirely consistent with molecular DLPNO-MP2 calculations. The Megacell-DLPNO-MP2 method displays sub-linear scaling with respect to supercell size at the asymptotic limit and example calculations are presented with up to 15000 basis functions in the correlation treatment. |
| title | DLPNO-MP2 for Periodic Systems using Megacell Embedding |
| topic | Chemical Physics Materials Science Computational Physics |
| url | https://arxiv.org/abs/2507.09814 |