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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Solids '91, edited by P. Ziesche and H. Eschrig (Akademie Verlag, Berlin, 1991); J. P. Perdew, K. Burke, and Y. Wang (unpublished).
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Fiolhais, C.7
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19
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84931544773
-
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see Fig. 4.
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21
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84931544776
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-
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.
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22
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-
84931544775
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-
See also E. R. Davidson, Reduced Density Matrices in Quantum Chemistry (Academic, New York, 1976), Eq. (4-39).
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Ortiz, G.1
Ballone, P.2
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33
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84931544768
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-
When applied to spin densities nuarrow( r vec ) and ndarrow( r vec ), LSD is exact in the slowly varying limit;
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-
-
-
34
-
-
0002794101
-
-
r vec ) vanish, close to this limit, the density-gradient expansion provides the leading correction to L, corrections to the on-top exchange hole density nx, r vec, as shown to third order in del by
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Phys. Rev. A
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Gradient, SD.1
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Vosko, S.H.6
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35
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84931544778
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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.
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43
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Taut, M.1
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Baker, J.1
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Mohr, P.7
Sucher (AIP, J.8
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Umrigar, C.J.10
Gonze, X.11
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47
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84931544781
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and unpublished.
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48
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84987142667
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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
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Sperber, S.1
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51
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35949023726
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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.
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R. E. Merkle, Diplomarbeit, Theoretische Chemie, U. Stuttgart, 1994.
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67
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84931544647
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Kohn, W.1
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Ziegler, T.1
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78
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84931544649
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Int. J. Quantum Chem. S (to be published).
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Ziesche, P.1
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Dunlap, B.I.1
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84931544641
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Peter Fulde, Electron Correlations in Molecules and Solids (Springer-Verlag, Berlin, 1991).
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