[Wien] Energy origin

[Laurence Marks]

I assume that by "rho" you mean the total charge including the ions,
not just the electrons. In that case there is an issue for a system
with a total nett charge.

On 10/27/06, Laurence Marks <L-marks at northwestern.edu> wrote:
> Slightly confused:
> 1) Integral of rho*c vanishes only if integral of rho vanishes.....?
> 2) What about for a not charge neutral system?
>
> On 10/27/06, John Pask <pask1 at llnl.gov> wrote:
> >
> > > Is this true independent of whether one has a charged or a charge
> > > neutral system?
> >
> > This is true for any neutral system: integral of rho*V equals integral of
> > rho*(V+c) since integral of rho*c vanishes for any constant c.
> >
> > John
> >
> > > On 10/27/06, John Pask <pask1 at llnl.gov> wrote:
> > > >
> > > > Dear Laurence,
> > > >
> > > > Whereas the potential is unique only up to an arbitrary constant, the
> > > > total energy (per unit cell) in a periodic solid is well defined -- i.e.,
> > > > no arbitrary constant. (Shifts in the potential cancel out in the Coulomb
> > > > integrals.)
> > > >
> > > > John
> > > >
> > > > On Thu, 26 Oct 2006, Laurence Marks wrote:
> > > >
> > > > > Does anyone know of any good sources for understanding exactly what
> > > > > the energy origin is in Wien?
> > > > >
> > > >
> > > > --
> > > > --------------------------------------
> > > > John E. Pask
> > > > Physicist
> > > > Lawrence Livermore National Laboratory
> > > > University of California
> > > > P.O. Box 808, L-045
> > > > Livermore, CA 94551 USA
> > > > http://www-phys.llnl.gov/Research/Metals_Alloys/People/Pask/
> > > >
> > > > _______________________________________________
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> > > > Wien at zeus.theochem.tuwien.ac.at
> > > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> > > >
> > >
> > >
> > >
> >
> > --
> > --------------------------------------
> > John E. Pask
> > Physicist
> > Lawrence Livermore National Laboratory
> > University of California
> > P.O. Box 808, L-045
> > Livermore, CA 94551 USA
> > phone/fax: +1 (925) 422-8392/2851
> > pask1 at llnl.gov
> >
> > _______________________________________________
> > Wien mailing list
> > Wien at zeus.theochem.tuwien.ac.at
> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> >
>
>
> --
> Laurence Marks
> Department of Materials Science and Engineering
> MSE Rm 2036 Cook Hall
> 2220 N Campus Drive
> Northwestern University
> Evanston, IL 60208, USA
> Tel: (847) 491-3996 Fax: (847) 491-7820
> email: L-marks at northwestern dot edu
> http://www.numis.northwestern.edu
>


-- 
Laurence Marks
Department of Materials Science and Engineering
MSE Rm 2036 Cook Hall
2220 N Campus Drive
Northwestern University
Evanston, IL 60208, USA
Tel: (847) 491-3996 Fax: (847) 491-7820
email: L-marks at northwestern dot edu
http://www.numis.northwestern.edu