[CP2K:8947] dielectric function calculation

[hut... at chem.uzh.ch]

Hi

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.

regards

Juerg
--------------------------------------------------------------
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.

 Thanks,
 - Fernan Saiz, PhD
Department of Chemistry
Imperial College London




-- 

You received this message because you are subscribed to the Google Groups "cp2k" group.

To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+uns... at googlegroups.com.

To post to this group, send email to cp... at googlegroups.com.

Visit this group at https://groups.google.com/group/cp2k.

For more options, visit https://groups.google.com/d/optout.