 
Summary: Density Functional Theory
and
ab initio simulations
of
metallic systems and surfaces:
kpoints, free energy and all that
Ali Alavi
University of Cambridge
email: asa10@cam.ac.uk
CECAM Tutorial
September 2002
1
0. Introduction
The DFT simulation of metals introduces a number
of complications compared to the usual CarParrinello
treatment of insulating systems. There are three re
lated reasons:(i) the electronic states usually show a
strong dependence on the wavevector (i.e. they show
dispersion), leading to the necessity for good kpoint
