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View Code? Open in Web Editor NEWDensity Functional Theory in real space, for atoms, LDA and LSDA
License: GNU General Public License v3.0
Density Functional Theory in real space, for atoms, LDA and LSDA
License: GNU General Public License v3.0
Welcome to the Computational Physics Blog Repositories!
Get the values closer to the NIST values.
There are various places where this can be improved, for example the distance from where the integration starts can be adjusted (it's different depending on the level but far from perfect), maybe also do a match for derivatives in the meeting point when shooting from both zero and 'infinity'...
Probably it won't happen, but it's a possible enhancement.
See 'How to build an Atom' and https://arxiv.org/abs/1209.1752
The later describes also how to use a non-uniform grid. It's not a big deal to derive that one, though.
The class for Runge-Kutta solvers can be taken from the ElectricField or the CompLotkaVolterra project.
It's not a big deal to be implemented and NIST has results that can be used for comparison.
There are some exceptions to the Aufbau principle, for example for gold, thorium or uranium.
Probably this will not happen soon, but it's reasonably simple to implement.
This is another possible enhancement.
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