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

[Tianshu Jiang in Beijing]

Certainly it can, I also tried this method before. 
But I need to add the potential derived from finite element method, which 
is naturally discrete value.

在 2019年3月18日星期一 UTC+8下午4:31:08，jgh写道：
>
> 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 
> <javascript:> 
> Winterthurerstrasse 190 
> CH-8057 Zürich, Switzerland 
> --------------------------------------------------------------- 
>
> -----cp... at googlegroups.com <javascript:> wrote: ----- 
> To: "cp2k" <cp... at googlegroups.com <javascript:>> 
> From: "Tianshu Jiang in Beijing" 
> Sent by: cp... at googlegroups.com <javascript:> 
> 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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