Dear Developers
Hi
I have a system Graphene+cluster of Au and want to calculated their optical properties.
There are various methods of calculating of optical properties (TDDFT and GW+BSE).
Which is better for system of Graphene+cluster ? And it give a more precise answer.
please guide me.
Thank you
Best Regards
TDDFT or GW+BSE
Moderators: Davide Sangalli, andrea.ferretti, myrta gruning, andrea marini, Daniele Varsano, Conor Hogan
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davood
- Posts: 29
- Joined: Tue Apr 12, 2011 8:07 am
TDDFT or GW+BSE
Dept. of Physics,Faculty of Science,Iran.
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Daniele Varsano
- Posts: 4198
- Joined: Tue Mar 17, 2009 2:23 pm
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Re: TDDFT or GW+BSE
Dear Davood,
GW/BSE it is meant to describe excitons in extended (and not extended) systems as it includes the electron hole screened interaction in its kernel.
In TDDFT the many body effects are included int he Fxc kernel (ot vxc potential depending on the flavour). In Yambo there are implemented local functional or
long range empirical kernel which is suitable for extended system.
Having said that I invite you to discuss the issue of what approach to use for your system with your supervisor/colleagues/collaborator etc..
Best,
Daniele
GW/BSE it is meant to describe excitons in extended (and not extended) systems as it includes the electron hole screened interaction in its kernel.
In TDDFT the many body effects are included int he Fxc kernel (ot vxc potential depending on the flavour). In Yambo there are implemented local functional or
long range empirical kernel which is suitable for extended system.
Having said that I invite you to discuss the issue of what approach to use for your system with your supervisor/colleagues/collaborator etc..
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/