[CP2K:10343] transition dipole moment

hut... at chem.uzh.ch hut... at chem.uzh.ch
Thu May 31 09:27:57 UTC 2018


this property is on our TO DO list. However, I cannot say when
it will become available.

If you want to calculate it yourself from the MO cube files
you need to use the Berry phase algorithm, meaning you need

mu = IMAG LOG <phi_a | exp(i*k*r) |phi_b>

However, this can be calculated much more efficiently from
the atomic basis functions.


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: Xiaoming Wang 
Sent by: cp... at googlegroups.com
Date: 05/24/2018 05:07PM
Subject: [CP2K:10343] transition dipole moment


Is it possible for CP2K to output the transition dipole moment <phi_A | r | phi_B>  between two KS states, say HOMO to LUMO transition? 
I tried to calculate the integral by printing the MO_CUBE files which are the phi_A and phi_B and then do the integration. This is fine for 
molecules or in other word non-periodic systems. But for periodic systems, the result was not as expected, maybe due to the position 
operator is ill-defined in that case. So how to evaluate the transition dipole integral for periodic systems with the MO_CUBE files known?

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