Chp4- DFT.ppt

References I. B. Foresman and A. Frisch, Exploring Chemistry with Electronic Structure Methods, A. Szabo and N. S. Ostlund, Modern Quantum Chemistry an introduction to advanced electronic structure theory Quantum Chemistry (Fifth Ed.) Ira N. Levine Prentice Hall, Inc. 2000  量子化学-基本原理和从头计算法 徐光宪 黎乐民 王德民 科学出版社，2001 ?? 量子化学 唐敖庆 等 科学出版社，1982 /course/quanchem/books SCF iteration process Density Functional Theory An alternate formulation of Schr?dinger’s Theory The charge density Theoretical Basis for Density Functional Theory Hohenberg and Kohn (1964) energy is a functional of the densi