[CP2K-user] [CP2K:12443] How to apply homogeneous finite electric field via the modern theory of polarizability

[hut... at 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... 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 05:21PM
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 

  
  -- 
 You received this message because you are subscribed to the Google Groups "cp2k" group.
 To unsubscribe from this group and stop receiving emails from it, send an email to cp... at googlegroups.com.
 To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/32935721-76e3-4f69-a5f9-74b5b93cfa05%40googlegroups.com.