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18

84

mit

4

Defect structure-searching employing chemically-guided bond distortions

dft vasp python3 science pymatgen ab-initio materials distortions point-defects semiconductors materials-design symmetry-breaking structure-searching materials-informatics computational-chemistry

Created 2021-08-25

1,405 commits to main branch, last one 3 months ago

pyqula joselado

29

83

gpl-3.0

5

Python library to compute properties of quantum tight binding models, including topological, electronic and magnetic properties and including the effect of many-body interactions.

disorder topology magnetism interactions fermi-surface moire-pattern spin-textures tight-binding heavy-fermions density-of-states mean-field-theory quantum-transport superconductivity symmetry-breaking spectral-functions electronic-structure topological-insulator non-collinear-magnetism

Created 2021-07-28

566 commits to master branch, last one 14 days ago

easyunfold SMTG-Bham

12

45

mit

5

Band structure unfolding made easy!

dft vasp defects disorder ab-initio unfolding symmetry-breaking electronic-structure computational-chemistry band-structure-unfolding computational-materials-science

Created 2022-02-20

246 commits to main branch, last one 15 days ago