[CP2K-user] [CP2K:11428] Electron Dipole Approximation Calculation

[hut... at chem.uzh.ch]

Hi

yes, you can do that for non-periodic cases. However, I don't
see any good reason to do it. The code gives you the possibility
for an analytic solution.

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: "Tianshu Jiang in Beijing" 
Sent by: cp... at googlegroups.com
Date: 03/17/2019 04:17PM
Subject: Re: [CP2K:11428] Electron Dipole Approximation Calculation

Hi, jgh
I know that external potential can be added to simulating system by declaring section &READ_FROM_CUBE and specify a potential file.
Can electric dipole term be added into the Hamiltonian just like this ?
I can write a script to compute the value of $ E \cdot moment $ on cube grid and then add it into CP2K. Does this feasible ?
Expect your reply !


在 2019年3月17日星期日 UTC+8下午9:16:10，jgh写道：Hi 
 
you can add an electric field to the Hamiltonian for isolated molecules 
using the EFIELD section within the DFT section. 
For periodic calculation you add a periodic field using the 
Berry phase formalism with the PERIODIC_EFIELD section. 
 
best 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: "Tianshu Jiang in Beijing"  
Sent by: cp... at googlegroups.com 
Date: 03/17/2019 09:44AM 
Subject: [CP2K:11426] Electron Dipole Approximation Calculation 
 
Hello, every developer and user in CP2K community ! 
 
Does anyone know how to achieve electron dipole approximation calculation in CP2K ?  
I am a student major in computational mathematics. Now I want to simulate light-matter interaction using 
Schrodinger-Maxwell system with electron dipole approximation. Interaction term E \cdot x can be added into 
Hamiltonian directly. If I use DFT to simulate quantum system. How should I add the interaction term into CP2K. 
Does there exists some tutorial example to refer ? 
 
I will appreciate for your help.   
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