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Electronic density - the superstar

John Slater showed that the Hartree-Fock method applied to metals gives the exchange [Pg.569]

In the DFT method we begin from the Bom-Oppenheimer approximation, that allows us to obtain the electronic wave function corresponding to fixed positions of the nuclei. We will be interested in the ground-state of the system. [Pg.569]

we need only the electron density distribution defined as  [Pg.569]

It is seen that we obtain p by carrying out the integration of over the coordinates space and spin) of all the electrons except one (in our case electron 1 with coordinates r, cri) and in addition the summation over its spin coordinate ( xi). Thus we obtain a function of the position of electron 1 in space p(r). The wave function is antisymmetric with respect to the exchange of the coordinates of any two electrons, and, therefore, is symmetric with respect to such an exchange. [Pg.569]

the definition of p is independent of the label of the electron we do not integrate over. According to this definition, p represents nothing else but the density of the electron cloud carrying N electrons, hence (integration over the whole 3D space)  [Pg.570]


See other pages where Electronic density - the superstar is mentioned: [Pg.665]    [Pg.567]    [Pg.569]    [Pg.569]    [Pg.663]    [Pg.665]    [Pg.665]    [Pg.567]    [Pg.569]    [Pg.569]    [Pg.663]    [Pg.665]    [Pg.52]    [Pg.254]   


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