[CP2K:10640] electrostatic decoupling
Xiaoming Wang
wxia... at gmail.com
Sat Aug 18 00:17:10 UTC 2018
Thanks Matt.
Best,
Xiaoming Wang
On Friday, August 17, 2018 at 1:42:00 PM UTC-4, Matt W wrote:
>
> <Shameless advertisement>
>
> https://aip.scitation.org/doi/abs/10.1063/1.5029818
>
> Certainly contains a fairly good literature on the subject.
>
> <\Shameless advertisement>
>
> Matt
>
>
> On Friday, August 17, 2018 at 3:53:56 PM UTC+1, Xiaoming Wang wrote:
>>
>> Hi,
>>
>> Thanks again.
>>
>> Best,
>> Xiaoming Wang
>>
>> On Friday, August 17, 2018 at 3:34:52 AM UTC-4, jgh wrote:
>>>
>>> Hi
>>>
>>> I am not sure, but think DDAPC suffers from the same problem.
>>>
>>> regards
>>>
>>> Juerg
>>> --------------------------------------------------------------
>>> Juerg Hutter Phone : ++41 44 635 4491
>>> Institut für Chemie C FAX : ++41 44 635 6838
>>> Universität Zürich E-mail: hut... at chem.uzh.ch
>>> Winterthurerstrasse 190
>>> CH-8057 Zürich, Switzerland
>>> ---------------------------------------------------------------
>>>
>>> -----cp... at googlegroups.com wrote: -----
>>> To: "cp2k" <cp... at googlegroups.com>
>>> From: "Xiaoming Wang"
>>> Sent by: cp... at googlegroups.com
>>> Date: 08/16/2018 04:48PM
>>> Subject: Re: [CP2K:10640] electrostatic decoupling
>>>
>>> Dear Prof. Hutter,
>>>
>>> Thanks for your explanations and suggestion. I will read the
>>> corresponding papers. Btw, does the ddapc method solve
>>> this problem? There is a 'e_decpl' decoupling energy in the
>>> cp_ddapc_apply_CD. Or it still suffers the same
>>> problem?
>>>
>>> Best,
>>> Xiaoming
>>>
>>>
>>> On Thursday, August 16, 2018 at 8:12:32 AM UTC-4, jgh wrote:Hi
>>>
>>> your problem is related to the ill-defined energy of a charge
>>> in a periodic system.
>>> Your energy 1 is calculated with a background charge to nuetralize
>>> the charge of your orbital. In energy 2, the isolated system,
>>> no such background charge is needed.
>>>
>>> If you want to get some idea how to attack this problem, I would
>>> suggest to read the vast literature on the calculation of
>>> charged defects in solids. Start with the recent work of Pasquarello.
>>>
>>> regards
>>>
>>> Juerg
>>> --------------------------------------------------------------
>>> Juerg Hutter Phone : ++41 44 635 4491
>>> Institut für Chemie C FAX : ++41 44 635 6838
>>> Universität Zürich E-mail: hut... at chem.uzh.ch
>>> Winterthurerstrasse 190
>>> CH-8057 Zürich, Switzerland
>>> ---------------------------------------------------------------
>>>
>>> -----cp... at googlegroups.com wrote: -----
>>> To: "cp2k" <cp... at googlegroups.com>
>>> From: "Xiaoming Wang"
>>> Sent by: cp... at googlegroups.com
>>> Date: 08/15/2018 10:05PM
>>> Subject: [CP2K:10631] electrostatic decoupling
>>>
>>> Hello,
>>>
>>> I'd like to decouple the the Coulomb interaction between the electron of
>>> one specific state, say HOMO,
>>> and its periodic images, for a fully periodic DFT calculation. The
>>> interested charge density is localized.
>>> I have tried to use different poisson solvers, say MT or WAVELET, to
>>> achieve my goal. So first I extracted
>>> the the charge density from mo_coeff. Then called the poisson solver.
>>>
>>> pw_poisson_solve(poisson_env, orb_rho_g%pw, ener1, v_gspace1%pw)
>>>
>>> with poisson environment PERIODIC3D. Next I changed the poisson_env to
>>> MT0D, then called poisson
>>> solver once more.
>>>
>>> pw_poisson_solve(poisson_env, orb_rho_g%pw, ener2, v_gspace2%pw)
>>>
>>> Finally, the decoupling energy is deltaE = ener1 - ener2. I thought
>>> deltaE should be a very small
>>> number, because the charge density of that state is quite localized and
>>> my unit cell is big enough for
>>> the MT solver. However, I got a very large deltaE 0.05 Ha. Also the
>>> value is negative, which means the
>>> Hartree energy is higher for the decoupled case. I cannot understand
>>> this, because I think the image
>>> interaction would increase the energy. So can anyone give some advice?
>>>
>>> Best,
>>> Xiaoming Wang
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>>
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