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.