메뉴 건너뛰기




Volumn 51, Issue 6, 1995, Pages 4531-4541

Escaping the symmetry dilemma through a pair-density interpretation of spin-density functional theory

Author keywords

[No Author keywords available]

Indexed keywords


EID: 0000336180     PISSN: 10502947     EISSN: None     Source Type: Journal    
DOI: 10.1103/PhysRevA.51.4531     Document Type: Article
Times cited : (346)

References (82)
  • 9
    • 5944261746 scopus 로고
    • Density-functional approximation for the correlation energy of the inhomogeneous electron gas
    • (1986) Physical Review B , vol.33 , pp. 8822
    • Perdew, J.P.1
  • 11
    • 84931544774 scopus 로고    scopus 로고
    • J. P. Perdew, in Electronic Structure of Solids '91, edited by P. Ziesche and H. Eschrig (Akademie Verlag, Berlin, 1991); J. P. Perdew, K. Burke, and Y. Wang (unpublished).
  • 19
    • 84931544773 scopus 로고    scopus 로고
    • see Fig. 4.
  • 21
    • 84931544776 scopus 로고    scopus 로고
    • If m ( r vec ) did not vanish in the Ms= 0 state, there would be a second Ms= 0 wave function found by reversing all the electron spins.
  • 22
    • 84931544775 scopus 로고    scopus 로고
    • See also E. R. Davidson, Reduced Density Matrices in Quantum Chemistry (Academic, New York, 1976), Eq. (4-39).
  • 32
    • 0000693277 scopus 로고
    • Correlation energy, structure factor, radial distribution function, and momentum distribution of the spin-polarized uniform electron gas
    • (1994) Physical Review B , vol.50 , pp. 1391
    • Ortiz, G.1    Ballone, P.2
  • 33
    • 84931544768 scopus 로고    scopus 로고
    • When applied to spin densities nuarrow( r vec ) and ndarrow( r vec ), LSD is exact in the slowly varying limit;
  • 35
    • 84931544778 scopus 로고    scopus 로고
    • Gradient corrections for the on-top correlation hole density nc( r vec , r vec ) are imperfectly known, but are assumed to vanish through second order in del, for the sake of the GGA construction (Refs. [9] and [10]). Figures 2 and 3 suggest that such corrections, if they do not vanish, must be very small.
  • 43
    • 0000748430 scopus 로고
    • Two electrons in an external oscillator potential: Particular analytic solutions of a Coulomb correlation problem
    • (1993) Physical Review A , vol.48 , pp. 3561
    • Taut, M.1
  • 47
    • 84931544781 scopus 로고    scopus 로고
    • and unpublished.
  • 48
    • 84987142667 scopus 로고
    • Analysis of reduced density matrices in the co-ordinate representation. III. Electron density and correlation in the ground states of H2 and the H6 ring system within some approximations of the simpleLCAO type
    • (1972) International Journal of Quantum Chemistry , vol.6 , pp. 881
    • Sperber, S.1
  • 51
    • 35949023726 scopus 로고
    • The hypothesis was originally formulated in wave-vector space as the assertion that LSD is exact for the large wave-vector limit of the Fourier transform of the exchange-correlation hole. Langreth and Perdew (Ref. [40]) proved this result to order e2 for a metal surface, where e is the electronic charge. M. Rasolt [, ] proved it to order e2 for an electron gas of nearly uniform density, but doubted its validity to higher order in e2. Burke, Perdew, and Langreth (Ref. [42]) proved the hypothesis to order e2 for all systems, but also provided a definitive counter-example in order e4.
    • (1984) Phys. Rev. B , vol.29 , pp. 3703
  • 54
  • 60
    • 84931544782 scopus 로고    scopus 로고
    • R. E. Merkle, Diplomarbeit, Theoretische Chemie, U. Stuttgart, 1994.
  • 67
  • 74
    • 0344791553 scopus 로고
    • Approximate density functional theory as a practical tool in molecular energetics and dynamics
    • (1991) Chemical Reviews , vol.91 , pp. 651
    • Ziegler, T.1
  • 78
    • 84931544649 scopus 로고    scopus 로고
    • Int. J. Quantum Chem. S (to be published).
    • Ziesche, P.1
  • 79
    • 0000130346 scopus 로고
    • Explicit treatment of correlation within density-functional theories that use the kinetic-energy operator
    • (1984) Physical Review A , vol.29 , pp. 2902
    • Dunlap, B.I.1
  • 81
    • 84931544641 scopus 로고    scopus 로고
    • Peter Fulde, Electron Correlations in Molecules and Solids (Springer-Verlag, Berlin, 1991).


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.