远距离库仑相互作用矩阵元素的计算 GTO 和 STO 方法的比较

IF 1.1 4区物理与天体物理 Q4 PHYSICS, ATOMIC, MOLECULAR & CHEMICAL

Applied Magnetic Resonance Pub Date : 2024-05-18 DOI:10.1007/s00723-024-01659-7

O. A. Anikeenok

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引用次数: 0

摘要

本文提出了一种计算长程库仑相互作用矩阵元素的方法。该方法基于构成无限晶格的离子的斯莱特型轨道（STO）。在离子近似中考虑了所选离子的电子与晶格的库仑相互作用的单中心矩阵元素。所有得到的表达式在倒易晶格向量空间中都是绝对且快速收敛的数列。STO 方法与高斯型秩方法进行了比较，并通过实例进行了说明。

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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Calculation of the Matrix Elements of the Long-Range Coulomb Interaction Comparison of the GTO and STO Approaches

A method for calculating the matrix elements of the long-range Coulomb interaction is proposed. The method is based on the Slater-type orbitals (STO) of ions forming an infinite crystal lattice. One-center matrix elements of the Coulomb interaction of an electron of a selected ion with a crystal lattice taken in the ionic approximation are considered. All obtained expressions are absolutely and rapidly convergent series in the space of reciprocal lattice vectors. The STO method is compared with the Gaussian-type orditals method and is illustrated by examples.

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来源期刊

Applied Magnetic Resonance 物理-光谱学

CiteScore

1.90

自引率

10.00%

发文量

审稿时长

2.3 months

期刊介绍： Applied Magnetic Resonance provides an international forum for the application of magnetic resonance in physics, chemistry, biology, medicine, geochemistry, ecology, engineering, and related fields. The contents include articles with a strong emphasis on new applications, and on new experimental methods. Additional features include book reviews and Letters to the Editor.