[CP2K-user] [CP2K:11034] reg. energy contributions

hut... at chem.uzh.ch hut... at chem.uzh.ch
Tue Dec 11 13:03:10 UTC 2018


in qs_ks_methods.F the call to pw_poisson_solve (PW part of electrostatic potential)
calculates the soft density contribution to the Hartree energy.

This would be E_H[ \tilde n + \tilde n_0].

In the current implementation we work only with one compensation charge, i.e. the
two charges n_0 and \tilde n_0 are the same. With this the last term in Eq 23 is zero.


Juerg Hutter
Juerg Hutter                         Phone : ++41 44 635 4491
Institut für Chemie C                FAX   : ++41 44 635 6838
Universität Zürich                   E-mail: hut... at chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland

-----cp... at googlegroups.com wrote: -----
To: cp... at googlegroups.com
From: "Pavan Kumar Behara" 
Sent by: cp... at googlegroups.com
Date: 12/10/2018 05:56PM
Subject: [CP2K:11034] reg. energy contributions

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. 

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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