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Density Functional Theory ab initio simulations
 

Summary: Density Functional Theory
and
ab initio simulations
of
metallic systems and surfaces:
k-points, free energy and all that
Ali Alavi
University of Cambridge
e-mail: 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 Car-Parrinello
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 k-point

  

Source: Alavi, Ali - Department of Chemistry, University of Cambridge

 

Collections: Chemistry