Physical Chemistry

Data Quality, Data Sampling and Data Fitting: A Tutorial Guide for Constructing Full-dimensional Accurate Potential Energy Surfaces (PESs) of Small Molecular Systems



We provide careful discussions and considerations on data quality, data sampling and data fitting for developing full-dimensional accurate potential energy surfaces with ample interpretative examples, centering on accuracy, efficiency, and generality.


Thumbnail image of book chapter Jun Li and Yang Liu 2022-4-16-submitted.pdf