QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: cha!n on May 5, 2010, 07:41

Title: onsite/hopping
Post by: cha!n 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 :)

Title: Re: onsite/hopping
Post by: zh 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