Exchange-correlation potential Fermi hole

Exchange-Correlation Potential from the Fermi-Coulomb Hole.91... [Pg.83]

EXCHANGE-CORRELATION POTENTIAL FROM THE FERMI-COULOMB HOLE... [Pg.91]

The quantum-mechanical exchange-correlation energy EXCD>] and the Pauli-Coulomb component Wxc(r) of the potential can be expressed in terms of a field c(r). This field is derived via Coulomb s law from the quantum-mechanical Fermi-Coulomb hole charge distribution pxc(r, r/) at r7 for an electron at r as... [Pg.244]

Fig. 3. The work-interpretation exchange WjP(r), correlation Wj (r) and exchange-correlation W.dr) potentials as determined from the Kohn-Sham theory Fermi and Coulomb holes, and the quantum-mechanical Fermi-Coulomb hole charge, respectively, for the He atom. The fraction (— 1/r) is also plotted...

$Fig. 3. The work-interpretation exchange WjP(r), correlation Wj (r) and exchange-correlation W.dr) potentials as determined from the Kohn-Sham theory Fermi and Coulomb holes, and the quantum-mechanical Fermi-Coulomb hole charge, respectively, for the He atom. The fraction (— 1/r) is also plotted...$

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