插值(计算机图形学)
势能面
三角学
曲面(拓扑)
密度泛函理论
化学
多项式的
移动最小二乘法
势能
三角插值
多项式插值
计算化学
应用数学
算法
样条插值
计算科学
计算机科学
双线性插值
几何学
数学
分子
物理
人工智能
数学分析
经典力学
运动(物理)
有机化学
计算机视觉
作者
Hyuk-Yong Kwon,Zachary Morrow,Carl Tim Kelley,Elena Jakubikova
标识
DOI:10.1021/acs.jpca.1c06812
摘要
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.
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