[CP2K-user] reg. energy contributions

Pavan Kumar Behara pava... at buffalo.edu
Mon Dec 10 16:35:42 UTC 2018

Hello CP2K developers,

I am trying to understand the Coulomb, Exchange and Nuclear+Kinetic
contributions in a GAPW HF calculation. I have gone through the papers on
Quickstep, GAPW method and HFX calculations (J. VandeVondele et al., 2005,
Lippert et al., 1999, Guidon et al.,2010). I can understand how E_xc,
E_core, E_hartree_1c, E_self are calculated. I see that it is difficult to
get electronic energy separately since nuclei-nuclei interactions are also
done simultaneously in the electrostatic energy term.

Only thing I am finding difficult to understand is E_hartree from the call
to pw_poisson_solve() in *qs_ks_methods.F*. Please correct me if I
understand it wrongly, the input density for GAPW formalism is

rho_tot_g_space = sum(rho_0_s_gs, rho_g of both spins)

so, writing the same in the terminology used in Lippert et al.,

rho_tot_g_space = n + n_0_tilda

To what terms does it correspond to in E_H[n + n_Z] as expressed in eqn. 23
of the same paper.
[image: image.png]

Only thing I can recognize in that expression is E_hartree_1c which is sum
over atoms (2nd and 3rd terms in the expression above). And, where can I
find the term corresponding to integral={dr V_H[n_0 - n_0_tilda] n_tilda}?

Thank you very much.

DOIs for the papers I am referring to are:
Quickstep: dx.doi.org/10.1016/j.cpc.2004.12.014
GAPW: dx.doi.org/10.1007/s002140050523
HFX calculation: dx.doi.org/10.1021/ct900494g

Best Regards,
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