Numeerisen analyysin ja laskennallisen tieteen seminaari

7.11.2005  klo 14.15  U356

Jussi Enkovaara, CSC

Density functional theory: A method for materials specific atomistic simulations


Density functional theory is nowadays standard theoretical tool in computational physics and chemistry which can be used in the calculation of materials specific properties from ab-initio, i.e. the only input being the atomic numbers of the constituent elements. The key idea is the replacement of interacting many-body Hamiltionian with an equivalent non-interacting single-particle Hamiltionian. In this talk, the basic formalism of the density functional theory as well as sketch of its practical implementation are presented.