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.
Posts: 18
Joined: Thu May 03, 2012 1:19 pm

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.
Dr. Daniele Varsano
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
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Daniele Varsano
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