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Re: [abinit-forum] total energy of GWA


Chronological Thread 
  • From: Fabien Bruneval <fabien.bruneval@cea.fr>
  • To: forum@abinit.org
  • Subject: Re: [abinit-forum] total energy of GWA
  • Date: Thu, 30 Apr 2009 09:22:13 +0200

Dear Tieyu,

This is not correct.
1) GW approximation is dynamic.
2) GW approximation is usually not performed self-consistently.
For these two reasons, there are several formulas to calculate the total energy within GW, which all agree at self-consistency, but which are different when doing 1-shot GW.
You can make a search for Galitsky-Migdal formula, RPA formula, Klein formula, Luttinger-Wards formula.
Just the RPA formula has been so far implemented in abinit for finite systems only (see the papers of M. Fuchs and X. Gonze).


Fabien



mailoliver@163.com wrote:
Dear all:

I try to get total energy of GWA. I try to do:

1. calcuating total energy and band energy by self consistent LDA or GGA
2. calcuating quasiparticle energies of all the k points in Brillouin zone. It
needs do self consistent for energy and wavefunction?
3. total energy(GWA)=total energy(LDA)-band energy(LDA)+band energy(GWA)

It is right? Any comments or suggestions are wellcome.

Tieyu Lu




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