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://www.democritos.it/pipermail/pw_forum/attachments/20120621/86fa4f37/attachment.htm
