[Pw_forum] How to compute surface energy and adsorbed energy ?
Nicola Marzari
marzari at MIT.EDU
Thu Jul 3 09:10:33 CEST 2008
wangqj1 wrote:
> Dear pwscf users;
> Could someone tell me 'how to compute surface energy and adsorbed energy '?
> whether the surface energy is the whole energy or not ?
> I am looking forward to your advice .
> Thanks!
>
>
To follow-up on Stefano Baroni's suggestions, you could also look
at the first lectures of:
http://ocw.mit.edu/OcwWeb/Materials-Science-and-Engineering/3-320Spring-2005/CourseHome/index.htm
Both Lab 1 (classical potentials) and Lab 2 (quantum, using
Quantum-ESPRESSO) deal with surface energies.
nicola
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