QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: kamalpreet on January 18, 2014, 10:50

Title: bandstucture
Post by: kamalpreet on January 18, 2014, 10:50

can we calculate bandstructure for simple benzene molecule in bulk mode?

Title: Re: bandstucture
Post by: Anders Blom on January 18, 2014, 21:47

Yes sure, you just need to embed it in a unit cell of the correct symmetry and size.

Title: Re: bandstucture
Post by: Nordland on January 19, 2014, 15:55

Also - the bandstructure of a molecule is a strange thing. Perhaps you should calculate the MolecularEnergySpectrum

Title: Re: bandstucture
Post by: Anders Blom on January 19, 2014, 21:38

Well, it can still make sense if you really are considering crystalline benzene - see e.g.
http://www.chpc.utah.edu/docs/news/newsletters/CHPCNews-Spring2002.html)
and the original work by E. Gordon Cox:
http://www.nature.com/nature/journal/v122/n3072/abs/122401b0.html
http://www.jstor.org/discover/10.2307/95871?uid=3738984&uid=2&uid=4&sid=21103296396207