Analytical and Separable Representation of Coulomb-like Potentials

IF 5.8 1区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Chemical Theory and Computation Pub Date : 2026-10-13 Epub Date: 2026-09-30 DOI:10.1021/acs.jctc.6c00636

Subhra K. Das, Annika Bande, Daniel Peláez

引用次数: 0

Abstract

In this article, low-rank separable analytical representations of Coulomb-like potentials are presented. Cartesian coordinates are employed for the sake of generality. The original potential is regularized to avoid the numerical divergence associated with the coalescence region. Furthermore, a range-separation approach is adopted. The long-range part, being smooth and well-behaved, can be directly expressed in our functional sparse Tucker Finite Basis Representation (sparse Tucker FBR). On the other hand, the short-range part, which contains the tamed singularity, is expressed using a sparse spectral representation. The quality and accuracy of the full sparse Tucker expression is demonstrated by comparison to the two-interacting-electron-in-a-box model.

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类库仑势的解析和可分离表示

摘要本文给出了类库仑势的低秩可分解析表示。为了通用性，使用笛卡尔坐标。对原始势进行了正则化处理，避免了与聚结区相关的数值发散。此外，还采用了距离分离方法。远程部分平滑且性能良好，可以直接表示为函数稀疏塔克有限基表示（sparse Tucker FBR）。另一方面，包含驯服奇点的近距离部分使用稀疏谱表示。通过与双电子盒模型的比较，证明了全稀疏Tucker表达式的质量和准确性。

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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来源期刊

Journal of Chemical Theory and Computation 化学-物理：原子、分子和化学物理

CiteScore

9.90

自引率

16.40%

发文量

568

审稿时长

1 months

期刊介绍： The Journal of Chemical Theory and Computation invites new and original contributions with the understanding that, if accepted, they will not be published elsewhere. Papers reporting new theories, methodology, and/or important applications in quantum electronic structure, molecular dynamics, and statistical mechanics are appropriate for submission to this Journal. Specific topics include advances in or applications of ab initio quantum mechanics, density functional theory, design and properties of new materials, surface science, Monte Carlo simulations, solvation models, QM/MM calculations, biomolecular structure prediction, and molecular dynamics in the broadest sense including gas-phase dynamics, ab initio dynamics, biomolecular dynamics, and protein folding. The Journal does not consider papers that are straightforward applications of known methods including DFT and molecular dynamics. The Journal favors submissions that include advances in theory or methodology with applications to compelling problems.