Meijer-G and other resummation strategies for the Møller–Plesset perturbation series

We compare various resummation techniques on truncated Møller-Plesset perturbation series. Our main results are for Padé, Borel-Padé, and Meijer G resummation techniques. All these resummation techniques improve the energies from truncated Møller-Plesset perturbation theory when the perturbation series is not-too-ill-behaved, but the Meijer-G resummation is arguably the best resummation, at least for low orders. An especially useful feature of the Meijer-G resummation is when it is unreliable, the predicted energy often has a nonnegligible imaginary part, making it possible to preemptively screen out some unreliable results.

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Publication Details

Journal
The Journal of Chemical Physics
Published
2024-11-21
DOI
https://doi.org/10.1063/5.0238490
Citations
1
Primary Topic
Advanced Chemical Physics Studies
Type
article
Field-Weighted Citation Impact
0.34
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article

Meijer-G and other resummation strategies for the Møller–Plesset perturbation series

Paul W. Ayers, Chunying Rong, Yilin Zhao, Wenbiao Zhang
1 citations
The Journal of Chemical Physics
Advanced Chemical Physics Studies
0.34
article

Meijer-G and other resummation strategies for the Møller–Plesset perturbation series

Paul W. Ayers, Chunying Rong, Yilin Zhao, Wenbiao Zhang
article en
1 citations

Abstract

We compare various resummation techniques on truncated Møller-Plesset perturbation series. Our main results are for Padé, Borel-Padé, and Meijer G resummation techniques. All these resummation techniques improve the energies from truncated Møller-Plesset perturbation theory when the perturbation series is not-too-ill-behaved, but the Meijer-G resummation is arguably the best resummation, at least for low orders. An especially useful feature of the Meijer-G resummation is when it is unreliable, the predicted energy often has a nonnegligible imaginary part, making it possible to preemptively screen out some unreliable results.

The Journal of Chemical PhysicsVol. 161(19)
Hunan Normal University (CN), McMaster University (CA)
Affordable and clean energy
Openalex Percentile: Top 38%
Advanced Chemical Physics Studies
0.34
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Meijer-G and other resummation strategies for the Møller–Plesset perturbation series — Paul W. Ayers, Chunying Rong, et al. · The Journal of Chemical Physics (2024) | TGRS Research Map | TGRS