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1.3 Basic Strategy of DFT
A consequence of the theorems of Hohenberg and Kohn is the following
procedure for finding the inhomogeneous equilibrium density :
- Find a good, or at least a plausible, approximation for
, either based on the molecular interaction or
from other considerations (see below).
- Minimize
with respect to
.
The optimal is then the equilibrium inhomogeneous density
of the system.
Franz J. Vesely Oct 2001
See also: "Computational Physics - An Introduction," Kluwer-Plenum 2001