forum@abinit.org

Subject: The ABINIT Users Mailing List ( CLOSED )

List archive

Calculation of molecular work function

From: pnuber@yahoo.com
To: forum@abinit.org
Subject: Calculation of molecular work function
Date: Thu, 15 Jul 2004 11:53:30 +0200

Dear All

I wish to use abinit to calculate the work function of carbon
nanotubes. Does it make sense to do it by:
Phi = phi - mu
(Phi=work function, phi=electrostatic potential at vacuum of supercell
and
mu = fermi energy)?

Does anybody have experience on doing this? How well is the agreement
with experiment?

regards
paul

Calculation of molecular work function, pnuber, 07/15/2004