[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
> _______________________________________________
> gpaw-users mailing list
> gpaw-users at listserv.fysik.dtu.dk
> https://listserv.fysik.dtu.dk/mailman/listinfo/gpaw-users
>
More information about the gpaw-users
mailing list