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Universal functionals, density-functional theory

R. G. Parr and W. Yang, Density Functional Theory of Atoms and Molecules, Oxford University Press, Oxford, U.K., 1989. [Pg.59]

This, at first glance innocuous-looking functional FHK[p] is the holy grail of density functional theory. If it were known exactly we would have solved the Schrodinger equation, not approximately, but exactly. And, since it is a universal functional completely independent of the system at hand, it applies equally well to the hydrogen atom as to gigantic molecules such as, say, DNA FHK[p] contains the functional for the kinetic energy T[p] and that for the electron-electron interaction, Eee[p], The explicit form of both these functionals lies unfortunately completely in the dark. However, from the latter we can extract at least the classical Coulomb part J[p], since that is already well known (recall Section 2.3),... [Pg.52]

See for example, Jones, R., and Gunnarsson, O. Rev. Mod. Phys. 61, 689 (1990) Parr, R.G., and Yang, W. (1990), Density Functional Theory of Atoms and Molecules, Oxford University Press, New York Kryachko, E.S., and Ludena, E.V. Energy Density Functional Theory of Many Electron Systems Kluwer Academic Publishers, 1990 Callaway, J., and March, N.H. Solid State Phys. 38, 135 (1984). [Pg.225]

See for example R. G. Parr and W. Yang, Density Functional Theory of Atoms and Molecules, Oxford University Press, New York (1989) W. Kohn, A. D. Becke, and R. G. Parr, J. Phys. Chem. 100, 12974 (1996) P. Geerlings, F. De Proft, and W. Langenaeker (Eds.), Density Functional Theory A Bridge Between Chemistry and Physics, VUB Press, Brussels (1999). [Pg.194]


See other pages where Universal functionals, density-functional theory is mentioned: [Pg.193]    [Pg.113]    [Pg.263]    [Pg.204]    [Pg.270]    [Pg.6]    [Pg.57]    [Pg.58]    [Pg.120]    [Pg.108]    [Pg.125]    [Pg.605]   
See also in sourсe #XX -- [ Pg.94 ]




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