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- W4200048911 abstract "Second-order Møller-Plesset perturbation theory (MP2) constitutes the simplest form of many-body wavefunction theory and often provides a good compromise between efficiency and accuracy. There are, however, well-known limitations to this approach. In particular, MP2 is known to fail or diverge for some prototypical condensed matter systems like the homogeneous electron gas (HEG) and to overestimate dispersion-driven interactions in strongly polarizable systems. In this paper, we explore how the issues of MP2 for metallic, polarizable, and strongly correlated periodic systems can be ameliorated through regularization. To this end, two regularized second-order methods (including a new, size-extensive Brillouin-Wigner approach) are applied to the HEG, the one-dimensional Hubbard model, and the graphene-water interaction. We find that regularization consistently leads to improvements over the MP2 baseline and that different regularizers are appropriate for the various systems." @default.
- W4200048911 created "2021-12-31" @default.
- W4200048911 creator A5024866637 @default.
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- W4200048911 date "2022-01-10" @default.
- W4200048911 modified "2023-10-14" @default.
- W4200048911 title "Regularized second-order correlation methods for extended systems" @default.
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- W4200048911 doi "https://doi.org/10.1063/5.0078119" @default.
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