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| Main Authors: | , , , , |
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| Formato: | Preprint |
| Publicado: |
2025
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| Acceso en liña: | https://arxiv.org/abs/2508.15744 |
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| _version_ | 1866918171016953856 |
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| author | Chen, Meng-Fu Zhang, Jinghong Dinh, Hieu Q. Rettig, Adam Lee, Joonho |
| author_facet | Chen, Meng-Fu Zhang, Jinghong Dinh, Hieu Q. Rettig, Adam Lee, Joonho |
| contents | Second-order Moller-Plesset perturbation theory (MP2) for ab initio simulations of solids is often limited by divergence or over-correlation issues, particularly in metallic, narrow-gap, and dispersion-stabilized systems. We develop and assess three regularized second-order perturbation theories: $κ$-MP2, $σ$-MP2, and the size-consistent Brillouin-Wigner approach (BW-s2), across metals, semiconductors, molecular crystals, and rare gas solids. BW-s2 achieves high accuracy for cohesive energies, lattice constants, and bulk moduli in metals, semiconductors, and molecular crystals, rivaling or surpassing coupled-cluster with singles and doubles at lower cost. In rare gas solids, where MP2 already underbinds, $κ$-MP2 does not make the results much worse while BW-s2 struggles. These results illustrate both the potential and the limitations of regularized perturbation theory for efficient and accurate solid-state simulations. While broader testing is warranted, BW-s2($α$ = 2) appears particularly promising, with possible advantages over modern random-phase approximations and coupled-cluster theory. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2508_15744 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Regularized Perturbation Theory for Ab initio Solids Chen, Meng-Fu Zhang, Jinghong Dinh, Hieu Q. Rettig, Adam Lee, Joonho Materials Science Chemical Physics Computational Physics Second-order Moller-Plesset perturbation theory (MP2) for ab initio simulations of solids is often limited by divergence or over-correlation issues, particularly in metallic, narrow-gap, and dispersion-stabilized systems. We develop and assess three regularized second-order perturbation theories: $κ$-MP2, $σ$-MP2, and the size-consistent Brillouin-Wigner approach (BW-s2), across metals, semiconductors, molecular crystals, and rare gas solids. BW-s2 achieves high accuracy for cohesive energies, lattice constants, and bulk moduli in metals, semiconductors, and molecular crystals, rivaling or surpassing coupled-cluster with singles and doubles at lower cost. In rare gas solids, where MP2 already underbinds, $κ$-MP2 does not make the results much worse while BW-s2 struggles. These results illustrate both the potential and the limitations of regularized perturbation theory for efficient and accurate solid-state simulations. While broader testing is warranted, BW-s2($α$ = 2) appears particularly promising, with possible advantages over modern random-phase approximations and coupled-cluster theory. |
| title | Regularized Perturbation Theory for Ab initio Solids |
| topic | Materials Science Chemical Physics Computational Physics |
| url | https://arxiv.org/abs/2508.15744 |