[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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