[Pw_forum] Hartree-Fock calculation

[Stefano Baroni]

Hi All. In my understanding, "Hartree-Fock calculation" refers to the  
level of theory, and not to any specific basis set used to implement  
it. You can have "Hartree-Fock" with plane waves, "DFT" with  
gaussians, the first coded by a chemist, the latter by a physicist, or  
any sensible permutation. Hybrid-functional calculations, although  
strictly speking DFT, are technically very close to HF calculations,  
in the sense that any hybrid-functional code can easily produce HF  
results with whateve basis set it can use. All in all, PWscf can be  
used to perform HF calculations using plane waves as a basis set. I  
would agree arguing that PWs are probably not the most efficient basis  
set to implement non-locaal (Fock) exchange. Cheers - SB

On May 12, 2009, at 10:24 PM, Axel Kohlmeyer wrote:

> On Tue, 2009-05-12 at 22:11 +0200, Stefano de Gironcoli wrote:
>> mohaddeseh abbasnejad wrote:
>>> Dear Axel,
>>>
>>> Honestly I heard it from one of my colleagues. In order to him, it's
>>> under test. He just knew about it and nothing more.
>>
>> indeed ... read example/EXX_example/README
>
> ciao stefano,
>
> well, i'd like to argue that a hybrid DFT calculation is not what
> people typically understand under a "hartree fock" calculation, i.e.
> something similar to what "traditional" quantum chemistry codes like
> gamess, gaussian, q-chem, and so on do using local basis sets.
>
>
> cheers,
>   axel.
>
>
>
>>
>> Stefano de Gironcoli - SISSA and DEMOCRITOS
>>
>>
>>> Yours,
>>> Mohaddeseh
>>>
>>>
>>>
>>> On Tue, May 12, 2009 at 10:25 PM, Axel Kohlmeyer
>>> <akohlmey at cmm.chem.upenn.edu <mailto:akohlmey at cmm.chem.upenn.edu>>  
>>> wrote:
>>>
>>>    On Tue, 2009-05-12 at 09:29 -0700, mohaddeseh abbasnejad wrote:
>>>> Dear all,
>>>>
>>>> I think that it's possible to do Hartree-Fock calculation using
>>>    PWSCF
>>>> but it needs some utilities which should be installed before using.
>>>
>>>    dear mohaddeseh,
>>>
>>>    please explain where you get this impression from.
>>>
>>>> I was wondering if you could help me.
>>>
>>>    no.
>>>
>>>> Thanks in advance.
>>>
>>>    cheers,
>>>      axel.
>>>
>>>> Yours,
>>>> Mohaddeseh
>>>>
>>>>
>>>>
>>>>
>>>> --
>>>> ---------------------------------------------------------
>>>>
>>>> Mohaddeseh Abbasnejad,
>>>> Room No. 323, Department of Physics,
>>>> University of Tehran, North Karegar Ave.,
>>>> Tehran, P.O. Box: 14395-547- IRAN
>>>> Tel. No.: +98 21 6111 8634  & Fax No.: +98 21 8800 4781
>>>> Cellphone: +989177317514
>>>> E-Mail:     m.abbasnejad at gmail.com <mailto:m.abbasnejad at gmail.com>
>>>> Website:  http://physics.ut.ac.ir <http://physics.ut.ac.ir/>
>>>>
>>>> ---------------------------------------------------------
>>>>
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>>>
>>>    --
>>>     
>>> = 
>>> = 
>>> = 
>>> ====================================================================
>>>    Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu
>>>    <mailto:akohlmey at cmm.chem.upenn.edu>   http://www.cmm.upenn.edu
>>>    <http://www.cmm.upenn.edu/>
>>>      Center for Molecular Modeling   --   University of Pennsylvania
>>>    Department of Chemistry, 231 S.34th Street, Philadelphia, PA
>>>    19104-6323
>>>    tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel:  
>>> 1-215-898-5425
>>>     
>>> = 
>>> = 
>>> = 
>>> ====================================================================
>>>    If you make something idiot-proof, the universe creates a better
>>>    idiot.
>>>
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>>>
>>>
>>>
>>> -- 
>>> ---------------------------------------------------------
>>>
>>> Mohaddeseh Abbasnejad,
>>> Room No. 323, Department of Physics,
>>> University of Tehran, North Karegar Ave.,
>>> Tehran, P.O. Box: 14395-547- IRAN
>>> Tel. No.: +98 21 6111 8634  & Fax No.: +98 21 8800 4781
>>> Cellphone: +989177317514
>>> E-Mail:     m.abbasnejad at gmail.com <mailto:m.abbasnejad at gmail.com>
>>> Website:  http://physics.ut.ac.ir
>>>
>>> ---------------------------------------------------------
>>>
>>> ------------------------------------------------------------------------
>>>
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>>
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>
> -- 
> = 
> ======================================================================
> Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http:// 
> www.cmm.upenn.edu
>   Center for Molecular Modeling   --   University of Pennsylvania
> Department of Chemistry, 231 S.34th Street, Philadelphia, PA  
> 19104-6323
> tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel: 1-215-898-5425
> = 
> ======================================================================
> If you make something idiot-proof, the universe creates a better  
> idiot.
>
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---
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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