[Pw_forum] electronic excitation energy

[bhabya sahoo]

F(V, T) ) Estatic(V) + Fphon(V, T) + Felec(V, T)
where Estatic(V) is the energy of a static lattice at zero temper-
ature; Felec(V,T) is the thermal free energy arising from electronic
excitations; and Fphon(V,T) is the phonon contribution. Both
Estatic(V) and Felec(V,T) can be obtained from first-principles
calculations directly. Density functional perturbation theory
(DFPT) is a well-established method for calculating the
vibrational properties from first-principles in the framework of
QHA




On Thu, Jun 21, 2012 at 7:29 AM, Arles V. Gil Rebaza <arvifis at gmail.com>wrote:

> 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
>> >
>> >
>> >
>> >
>> >
>> >
>> >
>> >
>> >
>> >
>> >
>> >
>> >
>> >
>> >
>> >
>> >
>> > sahoo b
>> > mumbai reserch scholar
>> >
>> > _______________________________________________
>> > Pw_forum mailing list
>> > Pw_forum at pwscf.org
>> > http://www.democritos.it/mailman/listinfo/pw_forum
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://www.democritos.it/mailman/listinfo/pw_forum
>>
>
>
>
> --
> ###--------->   Arles V.   <---------###
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20120621/86fa4f37/attachment.html>