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Author Topic: bandstucture  (Read 2958 times)

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Offline kamalpreet

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bandstucture
« on: January 18, 2014, 10:50 »
can we calculate bandstructure for simple benzene molecule in bulk mode?
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Offline Anders Blom

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Re: bandstucture
« Reply #1 on: January 18, 2014, 21:47 »
Yes sure, you just need to embed it in a unit cell of the correct symmetry and size.
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Offline Nordland

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Re: bandstucture
« Reply #2 on: January 19, 2014, 15:55 »
Also - the bandstructure of a molecule is a strange thing. Perhaps you should calculate the MolecularEnergySpectrum
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Offline Anders Blom

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Re: bandstucture
« Reply #3 on: January 19, 2014, 21:38 »
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