闭壳原子的中相似重整化群方法

IF 4.8 3区化学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Journal of Computational Chemistry Pub Date : 2025-08-28 DOI:10.1002/jcc.70186

Tsogbayar Tsednee, Aliakbar Sepehri, Mark R. Hoffmann

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引用次数: 0

摘要

基于连续酉变换的中相似重整化群（IMSRG）方法应用于闭壳原子。用四阶龙格-库塔展开法和马格努斯展开法求解了由哈密顿量导出的流动方程。仔细研究了流场随步长变化的特性。我们从IMSRG计算中得到的He $$ \mathrm{He} $$和Ne $$ \mathrm{Ne} $$原子的基态能量与完全组态相互作用的结果接近。此外，已经观察到基于Magnus展开方法的IMSRG计算，加上White生成器，需要最少的步骤收敛。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

In-Medium Similarity Renormalization Group Approach for Closed-Shell Atoms

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In-Medium Similarity Renormalization Group Approach for Closed-Shell Atoms

The in-medium similarity renormalization group (IMSRG) approach, based on a continuous unitary transformation, has been applied to closed-shell atoms. The flow equation, which is derived for the Hamiltonian, has been solved along with imaginary-time or White generators using the fourth-order Runge-Kutta and Magnus expansion methods. The behavior of the flow as a function of step size was investigated carefully. Our findings for ground state energy for the $He$ and $Ne$ atoms from the IMSRG calculation are close to those obtained with full configuration interaction. Moreover, it has been observed that the IMSRG calculation based on the Magnus expansion approach, coupled with the White generator, requires the fewest steps to converge.

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来源期刊

Journal of Computational Chemistry 化学-化学综合

CiteScore

6.60

自引率

3.30%

发文量

247

审稿时长

1.7 months

期刊介绍： This distinguished journal publishes articles concerned with all aspects of computational chemistry: analytical, biological, inorganic, organic, physical, and materials. The Journal of Computational Chemistry presents original research, contemporary developments in theory and methodology, and state-of-the-art applications. Computational areas that are featured in the journal include ab initio and semiempirical quantum mechanics, density functional theory, molecular mechanics, molecular dynamics, statistical mechanics, cheminformatics, biomolecular structure prediction, molecular design, and bioinformatics.