[DFTB-Plus-User] Work function
yushkevich.v.n at gmail.com
Tue Mar 22 19:41:27 CET 2011
Dear dftb+ users,
I am trying to calculate work function for surface. I think that it
calculated like a difference between energy of Fermi level and a potential
energy far from the surface. But in dftb+ Fermi energy is obtained by using
approximation for core level electrons.
Has somebody any recipes how to get work function in dftb+? Is it in general
possible to get accurate work function by using SCC-DFTB approach?
Best regards, Vladimir
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