[CP2K:8947] dielectric function calculation

hut... at chem.uzh.ch hut... at chem.uzh.ch
Tue Apr 18 14:09:45 UTC 2017


I think all the parts needed to do such a calculation are available,
but there is no such keyword to let the code do it automatically.


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: Fernan Saiz 
Sent by: cp... at googlegroups.com
Date: 04/15/2017 12:06PM
Subject: [CP2K:8947] dielectric function calculation

Hello all,
I would like to ask if CP2k is able to calculate the high-frequency dielectric function epsilon(z) as a function of a given direction z as formulated by Fu. et al. PRB 57, 6967 (1998). As a further reference, the all-electron code CRYSTAL14 has it implemented using a finite field perturbation method.

 - Fernan Saiz, PhD
Department of Chemistry
Imperial College London


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