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Density functional theory constrained search approach

In the second place, a quite useful characteristic of LS-DFT is that it renders possible to transform an arbitrary wavefunction, say, the Hartree-Fock single Slater determinant into a locally-scaled one associated with a given one-particle density such as the exact one. Thus, one can easily generate a locally-scaled Hartree-Fock wavefunction that yields the exact p. In this sense, one finds much common ground between LS-DFT and those constructive realizations of the constrained-search approach which reformulate the Hartree-Fock method as well as with those developments which pose the optimized potential method as a particular instance of density functional theory [42,43,57-61]. [Pg.67]

The original density functional theory (DFT), based on Hohenberg-Kohn theorems [1], Kohn-Sham equations [2] and the Levy constrained search formulation [3], is a rigorous approach for determining the ground-state density and ground-state energy for any A/ -electron system. Here the electron number... [Pg.188]

Levy M (1983) The constrained search approach, mappings to extianal potentials, and virial-like theorems for electron-density and one-matrix eneigy-fimctional theories. In Keller J, Gazquez JL (eds) Density functional theory, vol 187, Lecture Notes in Physics Springer, Heidelberg, pp 9-35... [Pg.240]


See other pages where Density functional theory constrained search approach is mentioned: [Pg.1082]    [Pg.122]    [Pg.100]    [Pg.215]    [Pg.64]    [Pg.348]    [Pg.201]   
See also in sourсe #XX -- [ Pg.39 , Pg.58 ]




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