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Coulomb potential correction term evaluation

Another disadvantage of the LDA is that the Hartree Coulomb potential includes interactions of each electron with itself, and the spurious term is not cancelled exactly by the LDA self-exchange energy, in contrast to the HF method (see A1.3I. where the self-interaction is cancelled exactly. Perdew and Zunger proposed methods to evaluate the self-interaction correction (SIC) for any energy density functional [40]. However, full SIC calculations for solids are extremely complicated (see, for example [41. 42 and 43]). As an alternative to the very expensive GW calculations, Pollmann et al have developed a pseudopotential built with self-interaction and relaxation corrections (SIRC) [44]. [Pg.2209]


See other pages where Coulomb potential correction term evaluation is mentioned: [Pg.304]    [Pg.806]    [Pg.168]    [Pg.304]    [Pg.806]    [Pg.34]    [Pg.97]    [Pg.20]    [Pg.14]    [Pg.801]    [Pg.30]    [Pg.146]    [Pg.609]    [Pg.801]    [Pg.246]    [Pg.476]    [Pg.527]    [Pg.42]    [Pg.43]   
See also in sourсe #XX -- [ Pg.389 ]




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