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Functional empirical

Each VSIE is a function (empirically established) of charge and electronic configuration the latter is obtained by Mulliken s population analysis ° conducted on the molecular orbitals. Therefore an iterative method is required. Each secular determinant is solved in cycles until self-consistent charge distribution is obtained. Some relation between the output from one iteration and the input from the next is often necessary to ensure convergence... [Pg.44]

Solan, M., Raffaelh, D. G., Paterson, D. M., White, P. C. L., Pierce, G. J., 2006. Theme section introduction—Marine biodiversity and ecosystem function empirical approaches and future research need. Marine Ecology Progress Series, 311, 175-178. [Pg.580]

A one-parameter hybrid functional combining the B88 exchange and B95 correlation has been proposed by Zhao et al. [247]. In another recent work, Zhao et al. [248] initiated the development of doubly hybrid functionals—empirical linear combinations of the Hartree-Fock, approximate DFT, and ab initio (e.g. MP2) energy terms. [Pg.711]

Three different approaches have been followed to solve this clue, and they form the backbones of all existing band-structure methods in terms of their nuclear potentials. Somewhat simplified, one may either ignore the core functions (empirical tight-binding approaches), one may modify the potential, thereby also ignoring the core functions (pseudopotential approach), or one may modify the basis sets and split the functions into core and beyond-core functions (cellular approaches and successors) [210]. [Pg.137]

The LDA and GGA functionals are both nonempirical functionals. Empirical functionals have also been proposed. Empirical functionals are fitted to selected experimental data and, therefore, contain a number of parameters that have been introduced and adjusted during the fitting process. [Pg.120]

Unfortunately, as with other measures of visual functions, empirical evidence for relationship between contrast sensitivity and actual driving behavior or crash involvement is quite weak (Charlton et al., 2004). When a relationship is obtained it is mostly in older drivers who often suffer from a host of other visual and attentional problems (Decina and Staplin, 1993 Owsley et al., 1998,2001 see also Chapter 7). [Pg.109]


See other pages where Functional empirical is mentioned: [Pg.285]    [Pg.256]    [Pg.271]    [Pg.271]    [Pg.814]    [Pg.5]    [Pg.177]    [Pg.188]    [Pg.274]    [Pg.319]    [Pg.282]    [Pg.8]    [Pg.2044]    [Pg.221]    [Pg.119]    [Pg.1750]    [Pg.1044]    [Pg.258]   
See also in sourсe #XX -- [ Pg.91 ]

See also in sourсe #XX -- [ Pg.91 ]




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Empirical functions

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