Calculates kp model and coefficients from DFT ab initio data.
Project description
DFT2kp
A numerical framework to explicitly calculate kp matrix elements from ab-initio data.
Documentation available at dft2kp.gitlab.io/dft2kp
Code repository available at gitlab.com/dft2kp/dft2kp
Current features
- Calculates kp matrix elements using the DFT eigenstates from Quantum Espresso (QE).
- Folding down of the effective Hamiltonian into a set of selected bands.
- Rotates the numeriacal basis into a representation informed by the user.
See also
- List of authors: AUTHORS.md
- References to cite if we use our code: CITING.md
- Quick install intructions and compatibility requirements: INSTALL.md
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