How to apply homogeneous finite electric field via the modern theory of polarizability

[Ke Zhou]

Dear all,

I want to simulate bulk water under electric filed. 

I know we can use &EXTERNAL_POTENTIAL to add electric filed. But I think it can only be used for slab system.

In the literature, I found macroscopic polarization and finite electric fields are treated with the modern theory of polarization.

So, how to apply homogeneous finite electric field via the modern theory of polarizability like in PWscf?

Best,

Justin 

[hut...@chem.uzh.ch]

Hi

have a look at this input section

CP2K_INPUT / FORCE_EVAL / DFT / PERIODIC_EFIELD

regards

Juerg Hutter
--------------------------------------------------------------
Juerg Hutter Phone : ++41 44 635 4491
Institut für Chemie C FAX : ++41 44 635 6838
Universität Zürich E-mail: hut...@chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
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From: "Ke Zhou"
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Date: 10/31/2019 05:21PM
Subject: [CP2K:12443] How to apply homogeneous finite electric field via the modern theory of polarizability

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[Ke Zhou]

Dear Juerg Hutter,

I think PERIODIC EFIELD means the potential is saw-like.  So it cannot be used for simulation of bulk water. 

Is there another alternative method?

Best,

Justin  

在 2019年11月1日星期五 UTC+8上午12:31:09，jgh写道：

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[hut...@chem.uzh.ch]

Hi

no, this is the Berry phase approach.
See the manual for more information and links to the relevant papers.

regards

Juerg Hutter
--------------------------------------------------------------
Juerg Hutter Phone : ++41 44 635 4491
Institut für Chemie C FAX : ++41 44 635 6838
Universität Zürich E-mail: hut...@chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
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To: "cp2k" <cp...@googlegroups.com>
From: "Ke Zhou"
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Date: 10/31/2019 05:45PM
Subject: Re: [CP2K:12445] How to apply homogeneous finite electric field via the modern theory of polarizability

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[Ke Zhou]

Hi Juerg Hutter,

Thanks for your suggestions.

But comes another question that the temperature of bulk water increases with time if applying external electric field (EEF).

Here I use Noose Hoover thermalstat with time constant 100 fs and the EEF = 1 V/A. The initial structure is from AIMD simulation of bulk water without EEF. 

The appendix is my input file and one of the output file (*.ener). Can you give me some suggestion?

Best,

Justin

在 2019年11月1日星期五 UTC+8上午1:01:33，jgh写道：

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[hut...@chem.uzh.ch]

Hi

I assume you don't want to add a LDA functional to revPBE?
&XC_FUNCTIONAL PBE
&PBE
PARAMETRIZATION revPBE
#SCALE_C 0.0
&END PBE
&VWN <----------
&END VWN <----------
&END XC_FUNCTIONAL

regards

Juerg Hutter
--------------------------------------------------------------
Juerg Hutter Phone : ++41 44 635 4491
Institut für Chemie C FAX : ++41 44 635 6838
Universität Zürich E-mail: hut...@chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
---------------------------------------------------------------

-----cp...@googlegroups.com wrote: -----
To: "cp2k" <cp...@googlegroups.com>
From: "Ke Zhou"
Sent by: cp...@googlegroups.com

Date: 11/03/2019 04:08AM
Subject: Re: [CP2K:12449] How to apply homogeneous finite electric field via the modern theory of polarizability

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[attachment "WATER-1.ener" removed by Jürg Hutter/at/UZH]
[attachment "water.inp" removed by Jürg Hutter/at/UZH]

[Ke Zhou]

Hi Juerg Hutter,

Yes, I don't want to add a LDA functional to revPBE.

Do you means I should remove the VWN section?

Now I have removed it, but the temperature is still increasing.

By the way, I found when the EEF is applied, the potential energy of the system and Cons. Quantity (energy of system + thermalstat ) are also increased.

Best,

Justin

<hut...@chem.uzh.ch> 于2019年11月4日周一 下午6:20写道：

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[Jinggang Lan]

      &XC_FUNCTIONAL PBE     
         &PBE 
           PARAMETRIZATION revPBE 

         &END PBE 
      &END XC_FUNCTIONAL 

is for revPBE

I will use CSVR thermostat with 100 time-constant as it's more efficient for sampling compared to NH.

when EEF > 0.35 eV/A the water dissociates as shown by Saitta [https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.108.207801]

The proton hopping will be really fast under your potential, that's the reason why your temperature/energies are crazy.

<hut...@chem.uzh.ch> 于2019年11月4日周一 下午6:20写道：

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[attachment "WATER-1.ener" removed by Jürg Hutter/at/UZH]
[attachment "water.inp" removed by Jürg Hutter/at/UZH]

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[Ke Zhou]

Dear Jinggang,

It works well when I reduce the EEF. 

Thanks very much for your helps.

Best,

Ke 

Jinggang Lan <ljg19...@gmail.com> 于2019年11月6日周三 下午11:20写道：

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