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Local spin-density approximations hybrid exchange functionals

Hartree-Fock (HF) and a variety of exchange, correlation, and hybrid functionals were considered in this study. The local spin density approximation is represented by the exchange functional S (Slater and Dirac 1930) [72] together with the correlation functionals VWN (Vosko, Wilk, and Nusair) [73], PZ81 (Perdew and Zunger) [74], and PW92 (Perdew and Wang 1992) [75]. [Pg.185]

B3LYP = Becke s 3-parameter hybrid functional using the nonlocal correlation functional due to Lee, Yang, and Parr BP = nonlocal exchange correlation functional due to Becke and Perdew DF = Dirac-Fock DIIS = direct inversion of iterative subspace KS = Kohn-Sham LDA = local density approximation LSDA = local spin density approximation (R)ECP = (relativistic) effective core potential TM = transition metal. [Pg.689]


See other pages where Local spin-density approximations hybrid exchange functionals is mentioned: [Pg.102]    [Pg.511]    [Pg.333]    [Pg.5]    [Pg.366]    [Pg.241]    [Pg.390]    [Pg.904]    [Pg.92]    [Pg.181]    [Pg.341]    [Pg.665]    [Pg.3]    [Pg.42]    [Pg.151]    [Pg.3]    [Pg.450]    [Pg.286]    [Pg.143]    [Pg.79]    [Pg.296]   
See also in sourсe #XX -- [ Pg.709 ]




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Approximate exchange functionals

Approximating functions

Approximation function

Density approximate

Density functional approximation

Exchange approximate

Exchange approximation

Exchange density

Exchange function

Exchange functionals

Exchange-density functionals

Function localization

Hybrid exchange density

Hybrid functional

Hybrid functionals local

Hybrid local hybrids

Local approximation

Local density approximation

Local density functional

Local density functionals

Local exchange

Local functionals

Local hybrids

Local spin density approximation,

Local spin density functional

Localized functions

Localized spins

Spin density

Spin exchange

Spin functions

Spin hybrid

Spin hybridization

Spin localization

Spin-density functionals

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