[gpaw-users] The reference energy

Jens Jørgen Mortensen jjmo at dtu.dk
Fri Dec 18 13:00:24 CET 2020

On 16.12.2020 15.23, DeeliN_work via gpaw-users wrote:
> Hello~
> I’m reading basic concepts about PAW method, and I’ve got confused with 
> this tutorial.
> https://wiki.fysik.dtu.dk/gpaw/tutorials/H2/atomization.html 
> <https://wiki.fysik.dtu.dk/gpaw/tutorials/H2/atomization.html>
> It says here the energy of a single non-magnetic Hydrogen atom should 
> converge to zero since “/the energy of a non spin-polarized hydrogen 
> atom is the reference energy./” But why do we need a reference energy?

It's true that the reference energy isn't important.  Only energy 
difference matter.  One could also use separated electrons and nuclei as 
the reference energy, but having isolated atoms as reference is nicer in 
my opinion.

Jens Jørgen

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