First-principle calculations treat a system of multiple atoms as a system of multiple electrons and nuclei, and treat the problem with maximum "non-empiricality" according to the basic principles of quantum mechanics. It requires only five fundamental constants (m0, e, h, c, kB) to calculate the physical properties of the system, such as energy and electronic structure. It is a powerful tool for solving experimental theoretical problems and predicting the structural properties of new materials at this stage. Moreover, first principles calculations do not require real experiments to be carried out, which greatly saves experimental costs, and are now widely used in chemistry, physics, catalysis, environment, life sciences and materials. https://www.computabio.com...