[CP2K:10640] electrostatic decoupling

Xiaoming Wang wxia... at gmail.com
Sat Aug 18 02:17:10 CEST 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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