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Korringa-Kohn-Rostoker (multiple scattering theory/Green's function method) band structure calculation

License: GNU General Public License v3.0

C++ 100.00%
physics quantum-mechanics computational-physics condensed-matter electronic-structure vtk wxwidgets-applications schrodinger-equation numerov electronic-structure-calculations

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mmmagdalena pmu2022 irratzo warmshawn wzwv587 codersupreme99101

kkr's Issues

Add full potential calculation

With LMTO (see: #1) and DFT, a full potential method can be implemented. The code for DFT can be reused from the DFTAtom project https://github.com/aromanro/DFTAtom.

It won't happen soon, though, I need more motivation and free time for such a thing. Besides, there is a little too much on bandstructure computation compared with other projects, so for a while I'll take care of other subjects.

Add MTO/LMTO

Probably it won't happen soon, because I need motivation and some more free time for such bandstructure computations, but it would be nice to add something like Muffin Tin Orbital/Linearized Muffin Tin Orbital method as well.

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