[Pw_forum] electronic excitation energy

[Arles V. Gil Rebaza]

Dear Bhabya, please read this paper.

Computer Physics
Communications<http://www.sciencedirect.com/science/journal/00104655>
Volume 182, Issue
10<http://www.sciencedirect.com/science/journal/00104655/182/10>,
October 2011, Pages 2232–2248
http://www.sciencedirect.com/science/article/pii/S0010465511001652

Stefano, in this paper are about the "static energy"

Best

PhD std Arles V. Gil Rebaza
IFLP - Argentina

2012/6/20 Stefano Baroni <baroni at sissa.it>

> Would please define (with a formula or a reference to a published
> book/paper) the three terms, particularly the first two? ("static" and
> "electronic") - SB
>
> --
> Stefano Baroni, Trieste -- swift message written and sent on the go
>
> On 20/giu/2012, at 20:18, bhabya sahoo <bdslipun at gmail.com> wrote:
>
> > As we know that the total energy is the sum of static energy, electronic
> energy, and vibrational energy the first energy is the out put of scf file
> in quantum espresso and the second one is the output of QHA  code but how
> the electronic energy is calculated from first principle
> >
> >
> > any suggetions  how it can be included in the total energy
> >
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> > sahoo b
> > mumbai reserch scholar
> >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
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-- 
###--------->   Arles V.   <---------###
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