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Published 20 hours ago • verified publisher icon aromanro
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Density Functional Theory with plane waves basis, applied on a 'quantum dot'. Volumetric visualization of orbitals with VTK

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Add pseudopotentials to be able to compute a more complex atom/molecule

Local pseudopotentials would be very easy (see the python repository for an implementation), the ones available are non-local ones and make things more complex...

aromanro avatar aromanro

enhancement

Add LSDA

Probably I won't add it, but VWNExchCor has LSDA implemented already.

aromanro avatar aromanro

enhancement

Add 'artificial molecule' or even a molecule orbitals displaying

The single 'quantum dot' could be extended to two of them in an 'artificial molecule' or even a molecule could be computed (the code is already available https://github.com/aromanro/DFTQuantumDot/blob/master/DFT/Molecule.h but no...

aromanro avatar aromanro

enhancement

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verified publisher icon aromanro

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Density Functional Theory with plane waves basis, applied on a 'quantum dot'. Volumetric visualization of orbitals with VTK

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