杰斯特罗因子对有限质量修正的正确估计的作用

IF 2.9 3区 化学 Q3 CHEMISTRY, PHYSICAL Chemical Physics Letters Pub Date : 2025-02-01 Epub Date: 2024-11-30 DOI:10.1016/j.cplett.2024.141769
D.J. Nader , G. Rodriguez-Espejo
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引用次数: 0

摘要

具有显式相关的紧致波函数能够恢复少电子原子70%以上的相关能,但可以施加一些约束以满足尖端条件。我们讨论的问题是,是否也有可能正确地描述一阶有限质量修正。为此,我们利用二体Jastrow因子优化了无自旋污染的波函数。我们使用类锂原子的第一个全局激发态1s22p作为游戏场,因为它是最简单的开壳和非零角动量的情况。
本文章由计算机程序翻译,如有差异,请以英文原文为准。

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The role of the Jastrow factor towards the correct estimate of the finite-mass correction
Compact wave functions with explicit correlation are capable of recovering more than seventy percent of the correlation energy of few-electron atoms while some constraints can be imposed to satisfy the cusp conditions. We address the question if it is also possible to describe correctly the first order finite mass correction. To this end, we optimize wave functions free of spin contamination with two-body Jastrow factors. As a playground, we use the first global excited state 1s22p of Li-like atoms because it is the simplest case of open shell and non-zero angular momentum.
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来源期刊
Chemical Physics Letters
Chemical Physics Letters 化学-物理:原子、分子和化学物理
CiteScore
5.70
自引率
3.60%
发文量
798
审稿时长
33 days
期刊介绍: Chemical Physics Letters has an open access mirror journal, Chemical Physics Letters: X, sharing the same aims and scope, editorial team, submission system and rigorous peer review. Chemical Physics Letters publishes brief reports on molecules, interfaces, condensed phases, nanomaterials and nanostructures, polymers, biomolecular systems, and energy conversion and storage. Criteria for publication are quality, urgency and impact. Further, experimental results reported in the journal have direct relevance for theory, and theoretical developments or non-routine computations relate directly to experiment. Manuscripts must satisfy these criteria and should not be minor extensions of previous work.
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