Interpolation Methods for Molecular Potential Energy Surface Construction
Interpolation Methods for Molecular Potential Energy Surface Construction
复制标题
分子势能面构建的插值方法
DOI：
10.1021/acs.jpca.1c06812
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发表时间：
2021
期刊：
影响因子：
--
通讯作者：
Jakubikova, Elena
中科院分区：
文献类型：
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作者：
Kwon, Hyuk-Yong;Morrow, Zachary;Kelley, C. T.;Jakubikova, Elena
势能面的概念是现代化学中最重要的概念之一。电子能谱代表了化学体系的能量与其几何结构(即原子位置)之间的关系，可以提供有关体系化学性质和反应性的有用信息。由于计算成本随着系统规模的增大而急剧增加，用高水平的理论方法(如密度泛函理论)构建精确的PESS仍然是具有挑战性的。因此，在过去的几十年里，许多不同的数学方法被应用于具有成本效益的PES建设问题。本文简要概述了用于PES构造的插值法，包括全局多项式插值法、三角插值法、修正的Shepard插值法、插值式移动最小二乘法以及由此派生的PES自动构造方法。
The concept of a potential energy surface (PES) is one of the most important concepts in modern chemistry. A PES represents the relationship between the chemical system’s energy and its geometry (i.e., atom positions) and can provide useful information about the system’s chemical properties and reactivity. Construction of accurate PESs with high-level theoretical methodologies, such as density functional theory, is still challenging due to a steep increase in the computational cost with the increase of the system size. Thus, over the past few decades, many different mathematical approaches have been applied to the problem of the cost-efficient PES construction. This article serves as a short overview of interpolative methods for the PES construction, including global polynomial interpolation, trigonometric interpolation, modified Shepard interpolation, interpolative moving least-squares, and the automated PES construction derived from these.