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Author Topic: onsite/hopping  (Read 3427 times)

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Offline cha!n

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onsite/hopping
« on: May 5, 2010, 07:41 »
I was searching for  values of onsite and hopping energy of Polyethylene {–(CH2-CH2)n–}, but I cant find it.
Is there anyone around here how helps me? Where or how I could find it.
thanks in advance :)
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Offline zh

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Re: onsite/hopping
« Reply #1 on: May 6, 2010, 02:50 »
These parameters are not available in the Quantumwise softare packages now. The more reasonable way is to first perform the DFT calculations and then construct the maximally-localized Wannier function (MLWF). The on-site and hopping parameter of system can be easily obtained from the MLMF. For the details of these steps, you could refer to  the following materials:
www.psi-k.org/newsletters/News_57/Highlight_57.pdf
http://www.wannier.org/
http://dcwww.camd.dtu.dk/~thygesen/my_papers_pdf/partly_prl.pdf
http://dcwww.camd.dtu.dk/campos/ASE/tut/wannier.html
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