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Nonlocal gradient-dependent correction

TDDFRT/TDHF mixture coefficients, as well as the composition of the approximate vxca, depend on the hybrid scheme used. Applications of the TDDFRT/TDHF approach with the hybrid functionals, such as the hybrid Becke s three-parameter functional [55] and the gradient correction of Perdew, along with his 1981 local correlation functional [45], B3P86, the Lee-Yang-Parr nonlocal correlation functional [56], B3LYP, or the Perdew-Burke-Erzenrhof (PBE) [57, 58] hybrid functional, PBEO [59], will be discussed below. [Pg.67]

Unfortunately, once we go to gradient-corrected functionals, the conceptual simplicity of the LSDA is lost and various models may be adopted. Consequently, many gradient-corrected XC energy functionals have been pro-posed.is-> 3o It is important to note that though these functionals have been referred to in the past as "nonlocal functionals, the gradient-corrected functionals are indeed mathematically local funaionals in that the values of e cfr), and ny point in space depend only the values and derivatives of... [Pg.223]


See other pages where Nonlocal gradient-dependent correction is mentioned: [Pg.41]    [Pg.118]    [Pg.72]    [Pg.72]    [Pg.239]    [Pg.351]    [Pg.41]    [Pg.221]    [Pg.72]    [Pg.263]    [Pg.251]    [Pg.246]    [Pg.237]    [Pg.462]    [Pg.9]    [Pg.246]    [Pg.246]    [Pg.10]    [Pg.189]    [Pg.241]    [Pg.163]    [Pg.160]    [Pg.691]    [Pg.698]   
See also in sourсe #XX -- [ Pg.88 ]




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Gradient corrections

Gradient dependencies

Nonlocal

Nonlocal corrections

Nonlocality

Nonlocalization

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