payne2密度泛函理论.pdfVIP

Outline • Born-Oppenheimer approximation • Hohenberg-Kohn theorems • Kohn-Sham implementation • The E functional xc • The local density approximation (LDA) • Limits of current implementations of DFT The First Principles Approach it is free of adjustable parameters it treats the electrons explicitly cost of the calculation limits system size and simulation time electron nucleus ˆ ({ } { }) ({ } { })