基于进化计算的高斯轨道展开的人工智能驱动优化：在受限原子和分子中的应用。

IF 2.2 3区化学 Q3 CHEMISTRY, PHYSICAL

Chemphyschem Pub Date : 2025-08-13 DOI:10.1002/cphc.202500107

Victor García, Manuel Fernández

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引用次数: 0

摘要

采用遗传算法和差分进化两种人工智能技术，对自由原子轨道和球约束原子轨道生成了高斯展开（φ-nG）。开发了一个程序（UCA-GSS-GA）来实现这些展开式的有效计算。分析了所得到的膨胀的准确性，并利用它们显著地改进了溶剂效应的自洽反应场模型。所分析的轨道、原子和分子包括一些最简单的系统（1s、H、H2和CH4）。然而，开发的程序能够处理所有类型的分子和溶剂。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

Artificial Intelligence-Driven Optimization of Gaussian Orbital Expansions via Evolutionary Computing: Applications to Confined Atoms and Molecules

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Artificial Intelligence-Driven Optimization of Gaussian Orbital Expansions via Evolutionary Computing: Applications to Confined Atoms and Molecules

Two artificial intelligence techniques, genetic algorithms and differential evolution, are applied to generate Gaussian expansions (φ-nG) for both free and sphere-confined atomic orbitals. A program (UCA-GSS-GA) is developed to enable the efficient calculation of these expansions. The accuracy of the obtained expansions is analyzed, and they are used to significantly refine self-consistent reaction field models for solvent effects. The orbitals, atoms, and molecules analyzed include some of the simplest systems (1s, H, H₂, and CH₄). However, the developed program is capable of handling all types of molecules and solvents.

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来源期刊

Chemphyschem 化学-物理：原子、分子和化学物理

CiteScore

4.60

自引率

3.40%

发文量

425

审稿时长

1.1 months

期刊介绍： ChemPhysChem is one of the leading chemistry/physics interdisciplinary journals (ISI Impact Factor 2018: 3.077) for physical chemistry and chemical physics. It is published on behalf of Chemistry Europe, an association of 16 European chemical societies. ChemPhysChem is an international source for important primary and critical secondary information across the whole field of physical chemistry and chemical physics. It integrates this wide and flourishing field ranging from Solid State and Soft-Matter Research, Electro- and Photochemistry, Femtochemistry and Nanotechnology, Complex Systems, Single-Molecule Research, Clusters and Colloids, Catalysis and Surface Science, Biophysics and Physical Biochemistry, Atmospheric and Environmental Chemistry, and many more topics. ChemPhysChem is peer-reviewed.