LDAU第一性原理方法.pptxVIP

Introduction to LDA+U method and applications to transition-metal oxides:Importance of on-site Coulomb interaction U;Outline;Density Functional Theory (DFT)Hohenberg-Kohn Theorem, PR136(1964)B864;Local density approximation (LDA)Kohn-Sham scheme PR140(1965)A1133;Insufficiencies of LDA;PRB 23 (1981) 5048;PRL 49 (1982) 1691;PRB 44 (1991) 943;Attempts on improving LDA;Local density approximation (LDA)Kohn-Sham scheme PR140(1965)A1133;Self-interaction correction (SIC) Perdew and Zunger, PRB23(1981)5048;Basic idea of LDA+U PRB 44 (1991) 943, PRB 48 (1993) 169;Hubbard U for locali