[CP2K-user] [CP2K:12445] How to apply homogeneous finite electric field via the modern theory of polarizability

[hut... at 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... at chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
---------------------------------------------------------------

-----cp... at googlegroups.com wrote: -----
To: "cp2k" <cp... at googlegroups.com>
From: "Ke Zhou" 
Sent by: cp... at googlegroups.com
Date: 10/31/2019 05:45PM
Subject: Re: [CP2K:12445] How to apply homogeneous finite electric field via the modern theory of polarizability

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：
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: h... at chem.uzh.ch 
Winterthurerstrasse 190 
CH-8057 Zürich, Switzerland 
--------------------------------------------------------------- 
 
-----c... at googlegroups.com wrote: ----- 
To: "cp2k" <c... at googlegroups.com> 
From: "Ke Zhou"  
Sent by: c... at googlegroups.com 
Date: 10/31/2019 05:21PM 
Subject: [CP2K:12443] How to apply homogeneous finite electric field via the modern theory of polarizability 
 
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  
 
   
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