Titlebook: Electronic Density Functional Theory; Recent Progress and John F. Dobson,Giovanni Vignale,Mukunda P. Das Book 1998 Springer Science+Busine

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on systems. This lecture reviews the self-interaction error of standard local and semilocal functional, and points out just how severe this error can be when the exact exchange-correlation hole is not close to the electron it surrounds, as in “stretched . . .”. Also discussed are several attempts to

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https://doi.org/10.1057/9780333983553 gradient approximations (GGAs) [2–7], density functional calculations for bond energies became an inexpensive alternative to traditional . quantum chemical calculations [8]. The recently derived PBE approximation [9] reduces the mean absolute error on a set of 20 small molecules from 31 kcal/mol in

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