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electronic-structure x

7 search results found

Scientific Python package for solving Slater Koster tight-binding topological hamiltonian

The project represents an extendable Python framework for the electronic structure computations based on the tight-binding method and transport modeling based on the non-equilibrium Green's function (NEGF) method. The code can deal with both finite and periodic system translated in one, two or three dimensions.

Scialgs.jl ⭐ 24

Fundamental scientific algorithms in Julia

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

Aiida Fleur ⭐ 13

Package containing the AiiDA-FLEUR plugin(s) and some workflows for the FLEUR program (www.flapw.de) implementing DFT methods. This is a JuDFT effort see (www.judft.de).

Tightbinder ⭐ 9

General purpose Slater-Koster tight-binding library for electronic structure calculations

Augmented Plane Waves (both APW and LAPW), band structure computation

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