[CP2K-user] [CP2K:11426] Electron Dipole Approximation Calculation

hut... at chem.uzh.ch hut... at chem.uzh.ch
Sun Mar 17 13:16:03 UTC 2019


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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