Guardat en:
| Autors principals: | , , , , |
|---|---|
| Format: | Preprint |
| Publicat: |
2025
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| Matèries: | |
| Accés en línia: | https://arxiv.org/abs/2508.15744 |
| Etiquetes: |
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Taula de continguts:
- 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.