[Pw_forum] Reference for Fock Exchange Minimization Scheme?

[Stefano de Gironcoli]

No, there isn't much more.
There is  a paper in J. of Comp. Chem. 29, 2098 (2008)   by Gillan, 
Alfe`, de Gironcoli and Manby and one on JACS 129, 10402 (200& by Wang,  
deGirocnoli, Hush, and Reimers
but they hardly discuss the implementation.... which is however 
"standard", except for the detail discussaed in the QE paper.
see for instance Chawla and Voth, JCP 108, 4697 (1998); Sorouri, Foulkes 
and Hine JCP 124, 064105 (2006), Spencer and Alavi, PRB77, 193110 
(2008); and many others that before and after claim to have solved the 
problem and basically all do the same: build auxiliary densities 
rho_{-q}=phi^{*}_{k+q}*psi_k in real space, FFT to reciprocal space, 
solve Poisson equation, back FFT to real space, multiply by phi_{k+q} 
and accumulate the result... the only tricky point is what you do for 
q->0 and there Gygi-Baldereschi is still the reference point.

stefano



stefano

William Parker wrote:
> That is the "reference paper appendix" I was referring to, but it's worth
> pointing out that a little bit is there.  Anywhere else?
>
> --William
>
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> On Tue, 13 Oct 2009, Stefano Baroni wrote:
>
>   
>> On Oct 12, 2009, at 5:34 PM, William Parker wrote:
>>
>>     
>>> Hello everyone,
>>>
>>> Is there a publication that contains a more detailed description of
>>> the
>>> Fock exchange minimization scheme in QE than the reference paper
>>> appendix
>>> or the README in examples/EXX_example?
>>>       
>> something (not much) is here: http://stacks.iop.org/0953-8984/21/395502
>>
>> have you tried it out?
>>
>> SB
>>
>> ---
>> Stefano Baroni - SISSA  &  DEMOCRITOS National Simulation Center -
>> Trieste
>> http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) /
>> stefanobaroni (skype)
>>
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