390 Ch.

7 Itinerant Electron Magnetism

The ground state is found by minimizing E with respect to arbitrary

variations Sn(r) which are constrained only by the requirement that the
total number of particles N = J drn(r) is fixed. At some stage, the form
of F[n(r)] must become explicit. An important step is to write

where Ko[n(r)]is the kinetic energy of a system with density n(r),

(7.94)

is the Hartree term, and Exc[n(r)]is the as yet unknown exchange-

correlation functional. If we assume that it is given, the rest of the
problem is a numerically well-tractable self-consistency calculation: the
charge density arises from electrons occupying a set of orbitals &

where p is the chemical potential, and the eV are the eigenvalues of

Schrodinger-like equations

The effective potential

(7.97)

contains, in addition to the external field, and the average Coulomb

field of the electrons, the all-important exchange-correlation potential

(7.98)

Solving the equations (7.96) proceeds by iteration. Once this is done,

the ground state energy can be expressed by the Kohn-Sham formula