凝聚态物理从头计算最新进展.pdfVIP

韩汝珊 ( 100871) (ab initio calculation) . 8 , : ( 1);(2): ; (3) ( ) ;(4):; ( 5) f ; ( 6) (M ott) ; ( 7) ( ); (8)., . , , ,, . Recent advances of ab initio calculations in condensed matter physics H N RuShan ( S chool of Phy s ic s, Pe ki ng Univ er sity Beij i ng 100871, Ch ina) Abstract Recent advances of ab initio calculations in condensed matter physics are presented, with re gard to the following eight issues. 1. Two ways of thought in static density functional theory; 2. Functional forms in solid state theory; 3. Time dependent density functional theory and density matrix functional theo ry; 4. Calculations of band structure in semiconductors: bandgap and band order; 5. f electrons andstrong correlated metals; 6. Mott insulators; 7. Noncovalent (weak) interactions; 8. Wave function based re search. Some background knowledge is presented also. Keywords ab initio calculation, density functional theory, bandstructure, correlated metal, weak and strong interaction between electrons 1 引言 , . , ,. . . , , . ,. . . , , . . , . 80 , ,( , , ) . 2010- 07- 25 Email: rshan@ pku. edu. cn 39 (2010 ) 11 http:www. wuli.ac. cn 753 , . , , ,. , , . . ? ., : . .