How do you create an electric field ?

[Evelyn Navarro]

Hello,All

I want to create an electric field by applying an electric charge to some of the atoms in the model.But I did not find the relevant keywords, whether there are these functions.

Best wishes,  

Evelyn

[hut...@chem.uzh.ch]

Hi

you can define a ghost atom with a charge and no basis functions.
This way you can define point charges or smeared charges by using
a local pseudopotential.
However, this will most likely not work for tight-binding Hamiltonians.

BTW, there are several methods for applying local or periodic e-fields.

regards

Juerg Hutter
--------------------------------------------------------------
Juerg Hutter Phone : ++41 44 635 4491
Institut für Chemie C FAX : ++41 44 635 6838
Universität Zürich E-mail: hut...@chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
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Date: 04/01/2021 10:29AM
Subject: [CP2K:15057] How do you create an electric field ?

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[Evelyn Navarro]

Can you talk a little bit about these methods for applying local or periodic e-fields.

[Giuseppe Cassone]

Hi,

if you need to apply a static electric field along the simulation box, you can exploit the 

EFIELD keyword, as pointed out here: https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/EFIELD.html

Best regards,

Giuseppe

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