[CP2K-user] Energy Outputs in CP2K

Snigdha Lal snigdh... at gmail.com
Tue Feb 23 18:48:55 UTC 2021


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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