[Pw_forum] VCA (was: no subject)

[Ali Tavana]

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
>
>
>
>
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