molecular spectra via yambo

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molecular spectra via yambo

Postby marsusi » Fri Dec 20, 2013 2:29 pm

Dear all,

Concerning spin-orbit interaction, which is of great importance in dye molecules absorption spectra and is included recently in yambo code, is yambo a suitable code for computing molecular spectra via GW-BSE or TD-DFT methods? or is one of the most suitable for crystal structures?

Thanks in advance,

Farah Marsusi,
Amirkabir university, Tehran, Iran.
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Re: molecular spectra via yambo

Postby Daniele Varsano » Fri Dec 20, 2013 3:19 pm

Dear Farah, you can surely treat molecules, but of course depending on the size of your system, the use of the planewaves can be painful.
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/
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