Brief Resume of Density Functional Theory

Since the Density Functional Theory is about to celebrate its 30, h anniversary in 1994, the area has already been extensively reviewed and cross-examined. The theory itself seems to be quite well established, practical approximations that can be applied to real systems, however, are still the target for ongoing attack. The elegant route exists from the density to the energy that does not necessarily require the wavefunction. It has been paved by the famous Hochenberg-Kohn theorems introducing energy as a unique functional of density p(r) 

In the deMon, the one-electron orbitals are given by an LCGTO expansion 

The LCGTO-MCP-DF method has been already applied for a wide range of systems in the last few years, inluding transition metal atoms, dimers and clusters, organometallic molecules and chemisorption models [6-9]. The investigations showed that this computational scheme is a very powerfull and efficient tool and that there is certainly a wide class of problems where it is the methodology of choice because of its ability to treat some types of electronic correlation at a reasonable level and because it can offer computational economies. 

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