Hello,
I'm about to use the LRC-kernel in order to calculate the dielectric function of a bulk solid.
There are some parameters which obviously belong to this kernel:
LRC_alpha:
This is the parameter occuring in the kernel. But how can I find a suitable value for my system?
lrc_fxc:
Can anybody tell me what's the meaning of this parameter?
FxcGRLx:
Do I need this parameter when I've already defined FxcGRLc?
Thank you and regards
Stephan
LRC parameters
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LRC parameters
Stephan Ludwig
1. phyical institute
University Stuttgart
Germany
1. phyical institute
University Stuttgart
Germany
- Daniele Varsano
- Posts: 4198
- Joined: Tue Mar 17, 2009 2:23 pm
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Re: LRC parameters
Dear Stephan,
the alfa parameter is empirical, so it is system dependent.
The meaning is it somehow a way to include the screening of the system in just one parameter.
Anyway as a general issue I suggest you to read and study this kernel before using it also in order to understand if it is suitable and helpful for your research.
Here is the original reference:
PRL 88 066404 (2002)
Here an applications:
Phys. Rev. B 69, 155112 (2004).
PRB 82, 205319 (2010)
I presume that looking to who cites the original work may be you can see some range of values of alfa for different materials.
I'am not using this kernel so I can be wrong anyway the LRC_alpha is the only parameter to be specified together with NGsBlkXd, bands etc... as usual.
Best,
Daniele
the alfa parameter is empirical, so it is system dependent.
The meaning is it somehow a way to include the screening of the system in just one parameter.
Anyway as a general issue I suggest you to read and study this kernel before using it also in order to understand if it is suitable and helpful for your research.
Here is the original reference:
PRL 88 066404 (2002)
Here an applications:
Phys. Rev. B 69, 155112 (2004).
PRB 82, 205319 (2010)
I presume that looking to who cites the original work may be you can see some range of values of alfa for different materials.
I'am not using this kernel so I can be wrong anyway the LRC_alpha is the only parameter to be specified together with NGsBlkXd, bands etc... as usual.
Best,
Daniele
Dr. Daniele Varsano
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/