Density-functional formula for strongly correlated systemsFootnote∗

∗Supported by the Major State Basic Research Development Program of China (Grant No. G2000067101)

References

• Khon , W. and Sham , L. J. 1965 . Self-consistent equations including exchange and correlation effect . Phys Rev. , 140 ( 4A ) : A1133 – A1138 .
   Google Scholar
• Hohenberg , P. and Khon , W. 1964 . Inhomogeneous electron gas . Phys. Rev. , 136 ( 3B ) : B864 – B871 .
   Web of Science ®Google Scholar
• Sahni , V. 1997 . Physical interpretation of density-functional theory and of its representation of the Hartree-Fock and Hartree theories . Phys. Rev.A , 55 ( 3 ) : 1846 – 1856 .
   Web of Science ®Google Scholar
• Sahni , V. , Massa , L. Singh , R. 2001 . Quantal density functional theory of excited states . Phys. Rev. Lett. , 87 ( 11 ) : 113002-1 – 4 .
   Web of Science ®Google Scholar
• Slanet , M. , Singh , L. Massa , L. 2003 . Quantal density-functional theory of excited states: The state arbitrariness of the model noninteracting system . Phys. Rev.A , 68 ( 4 ) : 042504-1 – 4 .
   Web of Science ®Google Scholar
• Roy , A. K. and Chu , A. I. 2002 . Density-functional calculations on singly and doubly excited Rydberg states of many-electron atoms . Phys. Rev.A , 65 ( 5 ) : 052508-1 – 9 .
   Web of Science ®Google Scholar
• Sahni , V. and Pan , X. Y. 2003 . Quantal density functional theory of degenerate states . Phys. Rev. Lett. , 90 ( 12 ) : 123001-1 – 4 .
   Web of Science ®Google Scholar
• Towler , M. D. , Allan , N. L. Harrison , N. M. 1994 . Ab initio study of MnO and NiO . Phys. Rev.B , 50 ( 8 ) : 5041 – 5054 .
   Web of Science ®Google Scholar
• Su , Y. S. , Kaplan , T. A. Mahanti , S. D. 1999 . Crystal Hartree-Fock calculations for La2NiO4 and La2CuO4 . Phys. Rev.B , 59 ( 16 ) : 10521 – 10529 .
   Web of Science ®Google Scholar
• Anisimov , V. , Zaanen , I. J. and Anderson , O. K. 1991 . Band theory and Mott insulators : Hubbard U instead of Stoner I . Phys. Rev.B , 44 ( 3 ) : 943 – 954 .
   PubMed Web of Science ®Google Scholar
• Pan , W. and Zheng , Q. Q. 1994 . Insulating gap in the transition-metal oxides: A calculation using the local-spin-density approximation with the on-site Coulomb U correlation correction . Phys. Rev.B , 49 ( 16 ) : 10864 – 10868 .
   Web of Science ®Google Scholar
• Czyzy , M. T. and Sawatzky , G. A. 1994 . Local-density functional and on-site correlations: The electronic structure of La2CuO4 and La2CuO3 . Phys. Rev.B , 49 ( 20 ) : 14211 – 14228 .
   Web of Science ®Google Scholar
• Liechtenstein , A. I , Anisimov , V. I. and Zaanen , J. 1995 . Density-functional theory and strong interactions: Orbital ordering in Mott-Hubbard insulators . Phys. Rev.B , 52 ( 8 ) : R5467 – 5470 .
   PubMed Web of Science ®Google Scholar
• Higuchi , M. and Higuchi , K. 2004 . Arbitary choice of basic variables in density functional theory: Formalism . Phys. Rev.B , 69 ( 3 ) : 0351131-1 – 9 .
   Web of Science ®Google Scholar
• Higuchi , K. and Higuchi , M. 2004 . Arbitary choice of basic variables in density functional theory. II. Illustrative applications . Phys. Rev.B , 69 ( 16 ) : 0351131-1 – 9 .
   Web of Science ®Google Scholar
• Wang , H. Y. 2000 . Approximation method for calculation of strongly correlated systems of electrons . Phys. Rev.B , 62 ( 2 ) : 13383 – 13393 .
   Google Scholar
• Koopmans , T. von . 1934 . Uber dir zuordnung von wellenfunktionen und eigenzu den einzelnen elektron eins atoms (in German) . Physica (Amsterdam) , 1 ( 1 ) : 104 – 113 .
   Google Scholar
• Xu , G. X. and Li , L. M. 1999 . Fundamentals of Quantum Chemistry and Ab initial Computation , 1st ed. , 865 – 867 . Beijing : Science Press .
   Google Scholar
• Roothaan , C. C.J. 1951 . New developments in molecular orbital theory . Rev. Mod. Phys. , 23 ( 2 ) : 69 – 89 .
   Web of Science ®Google Scholar
• Wang , H. Y. and Sun , J. Z. 1997 . Two-dimensional hydrogen anion . J. Yantai Univ. , 10 ( 4 ) : 8 – 12 .
   Google Scholar
• Callaway , J. and March , N. H. 1984 . Solid state Physics , 1st ed. , 135 – 221 . London : Academic Press INC.LTD .
   Google Scholar