[Wien] Local field effects in OPTIC

Manish Singh msingh9 at uic.edu
Wed Mar 5 00:52:09 CET 2008


Dear Wien2k users,

Is it possible to include the local field effects in ELF calculations using
the WIEN2k code?

Or in other words, is it possible to reproduce the TiO2 ELF (including the
local field effects) as reported in the following publication:
http://prola.aps.org/abstract/PRL/v88/i3/e037601

The section that I found interesting in this paper:

"In order to include LFE, one possibility is to calculate the whole
dielectric matrix, and invert it for every frequency
<symbol>omega</symbol> which, in view of the many plane waves (PW's) in the
basis, would be in principle an impossible task. However, it turns out that
the size of the matrix to be inverted can be chosen much smaller than the
number of PW's for the wave functions."

Is there a way this could be achieved in the existing WEIN2k code?

Regards,
Manish



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