莫勒-普莱塞特扰动序列的 Meijer-G 和其他求和策略。

IF 3.1 2区 化学 Q3 CHEMISTRY, PHYSICAL Journal of Chemical Physics Pub Date : 2024-11-21 DOI:10.1063/5.0238490
Yilin Zhao, Wenbiao Zhang, Chunying Rong, Paul W Ayers
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引用次数: 0

摘要

我们比较了截断 Møller-Plesset 摄动序列的各种求和技术。我们的主要结果针对 Padé、Borel-Padé 和 Meijer G 重和技术。所有这些求和技术都能在扰动序列不太复杂的情况下改善截断 Møller-Plesset 摄动理论的能量,但 Meijer-G 求和可以说是最好的求和,至少对低阶来说是如此。Meijer-G求和法的一个特别有用的特点是,当它不可靠时,预测的能量往往有一个不可忽略的虚部,从而可以预先筛选出一些不可靠的结果。
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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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来源期刊
Journal of Chemical Physics
Journal of Chemical Physics 物理-物理:原子、分子和化学物理
CiteScore
7.40
自引率
15.90%
发文量
1615
审稿时长
2 months
期刊介绍: The Journal of Chemical Physics publishes quantitative and rigorous science of long-lasting value in methods and applications of chemical physics. The Journal also publishes brief Communications of significant new findings, Perspectives on the latest advances in the field, and Special Topic issues. The Journal focuses on innovative research in experimental and theoretical areas of chemical physics, including spectroscopy, dynamics, kinetics, statistical mechanics, and quantum mechanics. In addition, topical areas such as polymers, soft matter, materials, surfaces/interfaces, and systems of biological relevance are of increasing importance. Topical coverage includes: Theoretical Methods and Algorithms Advanced Experimental Techniques Atoms, Molecules, and Clusters Liquids, Glasses, and Crystals Surfaces, Interfaces, and Materials Polymers and Soft Matter Biological Molecules and Networks.
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