[CP2K-user] [CP2K:14826] Energy Outputs in CP2K

[hut... at chem.uzh.ch]

Hi

How about starting with studying the following paper:

QUICKSTEP: Fast and accurate density functional calculations
using a mixed Gaussian and plane waves approach
VandeVondele, J; Krack, M; Mohamed, F; Parrinello, M; Chassaing, T; Hutter, J
Computer Physics Communications 2005, 167(2):103-128.

regards

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: "cp2k" <cp... at googlegroups.com>
From: "Snigdha Lal" 
Sent by: cp... at googlegroups.com
Date: 02/23/2021 07:49PM
Subject: [CP2K:14826] Energy Outputs in CP2K

I am trying to understand how CP2K calculates the different energy outputs that it gives out.  Can someone help me with the theoretical foundation of:

 Overlap energy of the core charge distribution             
  Self energy of the core charge distribution          
  Core Hamiltonian energy                                 
  Hartree energy                                        
  
Does core refer to the nucleus or the part that is taken into account through pseudopotentials? What exactly is the Hartree energy? Thank you in advance.  
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