第一性原理整理总结 英文版适合组会.pptVIP

* * First-principles calculations Xueli Sun Contents What are first principles calculations? How do we do first principles calculations? What is DFT? Hohenberg-Kohn theorem Kohn-Sham equation Local -Density Approximation(LDA) Pseudopotentials ※What are first principles calculations? A material is simply a collection of atoms that are bound by chemical reactions. Chemical reactions, in turn, are simply interactions between electrons.  This means that all material properties (chemical, mechanical, electrical, optical) can, in principle, be predicted from nothing more than