Thank you very much.
Ali Tavana, PhD., Assistant Prof., Department of Physics, University of Mohaghegh Ardabili, Ardabil, Iran. TEL: +98 451 5512081 (2430) FAX: +98 451 5514701 EMAIL: a_tavana at alum.sharif.edu, tavana at uma.ac.ir On Tue, Jan 10, 2012 at 9:01 PM, Paolo Giannozzi <giannozz at democritos.it>wrote: > > On Jan 10, 2012, at 8:22 , Ali Tavana wrote: > > > I am looking for the reference paper for the VCA implementation > > in QE (i.e. virtual.x code). > > there is no such paper. This is the VCA implementation in QE, > if I remember correctly: > V^{(vca)} = V_{loc)^{(vca)} + V_{nl}^{(vca)} > where > V_{loc)^{(vca)} = x V_{loc}^{(1)} + (1-x) V_{loc}^{(2)} > and > V_{nl)^{(vca)} = \sum_{ij} |\beta^{(1)}_i> x D^{(1)}_{ij} <\beta^ > {(1)}_j| > + \sum_{ij} |\beta^{(2)}_i> (1-x) D^{(2)}_{ij} > <\beta^{(2)}_j| > where > V_{loc}^{(n)}(r) is the local part of PP n ; > \beta^{{n)}_i(r) are the projectors for PP n ; > D^{(n))_{ij} are the (bare) components of matrix D for PP n > > P. > --- > Paolo Giannozzi, Dept of Chemistry&Physics&Environment, > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120111/2caf45fe/attachment.htm