Dear Baoling,
I do not have much to offer, but you could look at some very recent (last few weeks) work of Paul Madden (Edinburgh), or some older work (2003-4) from Celeste Sagui. nicola naivebamboo Huang wrote: > Dear pwscf users, > I am trying to get effective atomic charges of Bi2Te3 and > apply them in my molecular dynamics simulation. Does any one know how to > get this? I recognize that the definition of partial charge is arbitrary > since the boundary of electron density is not distinct. I would like to > know which kinds of partial charge can be obtained in PWSCF except Born > charge. I was told that the charges derived from effective electrostatic > potential (ESP) might be the most appropriate for MD calculation. I > don't if I could get the effective electrostatic potential since ESP > normally is obtained in Wan der Waals regimes, which may be not > applicable for crystals. > Any help will be greatly appreciated. > > Thanks very much > > Baoling Huang > > _________________________________________________________________ > Laugh, share and connect with Windows Live Messenger > http://clk.atdmt.com/MSN/go/msnnkwme0020000001msn/direct/01/?href=http://imagine-msn.com/messenger/launch80/default.aspx?locale=en-us&source=hmtagline > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum -- --------------------------------------------------------------------- Prof Nicola Marzari Department of Materials Science and Engineering 13-5066 MIT 77 Massachusetts Avenue Cambridge MA 02139-4307 USA tel 617.4522758 fax 2586534 marzari at mit.edu http://quasiamore.mit.edu