Accelerating convergence to the thermodynamic limit with twist angle selection applied to methods beyond many-body perturbation theory

نویسندگان

چکیده

We recently developed a scheme to use low-cost calculations find single twist angle where the coupled cluster doubles energy of calculation matches twist-averaged in finite unit cell. used initiator full configuration interaction quantum Monte Carlo as an example exact method beyond theory show that this selected approach had comparable accuracy methods cluster. Furthermore, at least for small system sizes, we same can also be found by comparing directly (at level second-order Moller–Plesset theory), suggesting route toward selection, which requires minimal modification existing codes perform averaging.

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ژورنال

عنوان ژورنال: Journal of Chemical Physics

سال: 2021

ISSN: ['1520-9032', '1089-7690', '0021-9606']

DOI: https://doi.org/10.1063/5.0033408