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Wilson-Levy functional

We have applied conditions (50) and (51) to the Lee-Yang-Parr functional (LYP), to the Wilson-Levy functional (WL), and to Perdew-Burke-Ernzerhof functional (PBE). The results are presented in Table II. As far as the value of Ec<2)[n] is concerned, all three functionals give numbers close to the theoretically-calculated value. Unfortunately, the functionals do not have the correct functional... [Pg.26]

Finally, comparisons shall be made, for the mentioned relations involving EJn], HFEJn], and EcQC[nHF], with the correlation energy functionals of Perdew-Burke-Ernzerhof [30], Lee-Yang-Parr [31], and Wilson-Levy [32]. [Pg.14]

Next we examine another correlation functional, called Wilson-Levy (WL)[57]. Figure 13 is a plot of Fxc for BWL, which uses Becke exchange and WL correlation. The WL correlation functional was designed to obey a few, but not all, of the scaling... [Pg.50]

An alternative approach starts from the HF method and adds a gradient-corrected density functional for the correlation energy[96,97], which reduces the severity of the HF underbinding of molecules. Fuentealba et al.[96] have found that the Wilson-Levy correlation functional provides a more realistic correction to HF dissociation energies than does even PW91. However, results still closer to experiment (especially for molecules like C2 and 02) are found by taking both exchange and correlation within GGA, as in Table 5, presumably for the reasons discussed at the end of section 5.1. [Pg.67]

The open-shell (OS) case provides the functional (Wilson Levy, 1990) ... [Pg.496]

Wilson LC, Levy M (1990) Nonlocal Wigner-like correlation-energy density functional through coordinate scaling, Phys Rev B, 41 12930-12932... [Pg.198]

Wedegaertner PB, Chu DH, Wilson PT, Levis MJ, Bourne HR. Palmitoylation is required for signalling functions and membrane attadunent of and G . JBiol Chem 268 25001-25008,1993. [Pg.236]

Wilson and Levy [163] were the first to explicitly impose the high-density scaling constraint of Eq. (49) on an approximate correlation functional... [Pg.695]

Chavez JC, LaManna JC. HIF-la accumulation in the rat brain in response to hypoxia and ischemia is attenuated diuing aging. ISOTT 2001 21 Proceedings. In Wilson DF, Biaglow J, Evans SM, Pastuszko A, eds. New Vbrk Kluwer Academic/Plemun. In press. Frenkel-Denkbeig G, Gershon D, Levy AP. The function of hypoxia-inducible factor 1 (HIF-1) is impaired in senescent mice. FEBS Lett 1999 462(3) 341-344. [Pg.122]


See other pages where Wilson-Levy functional is mentioned: [Pg.336]    [Pg.208]    [Pg.27]   
See also in sourсe #XX -- [ Pg.50 ]




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