BoltzTraP2 provides a numerically stable and efficient method for obtaining
analytic representations of electronic bands based on density-functional-theory
results for relatively sparse grids. It achieves this goal by using smoothed
Fourier interpolation.
BoltzTraP2 can be used as a Python module or as a standalone command-line
program. One of its most frequent use cases involves determining the Onsager
electronic transport coefficients by direct integration over the Brillouin zone
based on the interpolated band structure, as functions of temperature and
chemical potential. This functionality is easy to access in BoltzTraP2, which
also includes many additional features for band-structure analysis, such as
a 3D viewer of the Fermi surface.
The program and the method are described in detail in the following reference:
G. Madsen, J. Carrete & M. J. Verstraete, Comput. Phys. Commun.
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