« previous next »
Pages: [1]   Go Down

Author Topic: onsite/hopping  (Read 3431 times)

0 Members and 1 Guest are viewing this topic.

Offline cha!n

  • New QuantumATK user
  • *
  • Posts: 1
  • Reputation: 0
    • View Profile
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 :)
Logged

Offline zh

  • Supreme QuantumATK Wizard
  • *****
  • Posts: 1141
  • Reputation: 24
    • View Profile
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
Logged
Pages: [1]   Go Up
« previous next »