Interpolation Methods for Molecular Potential Energy Surface Construction

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.

Automated summary

The concept of a potential energy surface (PES) is crucial in modern chemistry, representing the relationship between a chemical system's energy and its geometry. However, constructing accurate PESs remains challenging due to the sharp increase in computational cost with system size. In recent decades, various mathematical approaches have been used to address the cost-efficient construction of PESs.