[Pw_forum] Question regarding how nonlinear core correction PPs are treated in PWscf
p.giannozzi at gmail.com
Tue May 12 07:30:45 CEST 2015
No. The Hartree potential is a linear function(al) of the charge density.
The "unscreening" procedure (that is: subtracting out the Hartree potential
generated by the core electrons) done at the end of the pseudopotential
generation is sufficient.
On Tue, May 12, 2015 at 12:02 AM, Stephen Weitzner <weitzner at psu.edu> wrote:
> Dear users/developers of Quantum–ESPRESSO,
> I have a question regarding nonlinear core corrected pseudopotentials and
> the way energies are computed in PWscf.
> What I understand by reading Prof. Dal Corso’s notes (
> http://people.sissa.it/~dalcorso/lectures/lecture_pseudo_sb_2009.pdf) is
> that the nonlinear core correction determines the local potential by using
> the total charge density (core + valence) to compute the
> exchange-correlation potential [V_XC(r)]. However, the local potential
> [V_loc(r)] depends also on the Hartree potential [V_H(r)] and is computed
> as: V_loc(r) = V_eff(r) – V_H(r) – V_XC(r). So my question is, does the
> nonlinear core correction implemented in PWscf also use the total charge
> density to compute the Hartree potential?
> Any insight/clarification you could provide would be greatly appreciated.
> Thank you for your time,
> Stephen Weitzner
> PhD Candidate
> Department of Materials Science and Engineering
> N-334 Millennium Science Complex
> The Pennsylvania State University
> University Park, PA 16802
> Pw_forum mailing list
> Pw_forum at pwscf.org
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