PAOFLOW is a utility for the analysis and characterization of materials properties from the output of electronic structure calculations. By exploiting an efficient procedure to project the full plane-wave solution on a reduced space of atomic orbitals, PAOFLOW facilitates the calculation of a plethora of quantities such as diffusive, anomalous and spin Hall conductivities, magnetic and spin circular dichroism, and Z2 topological invariants and more. The computational cost associated with post-processing first principles calculations is negligible. This code, written entirely in Python under GPL 3.0 or later, opens the way to the high-throughput computational characterization of materials at an unprecedented scale.
Nardelli, M. B., Cerasoli, F. T., Costa, M., Curtarolo, S., De Gennaro, R., Fornari, M., ... & Wang, H. (2018). PAOFLOW: A utility to construct and operate on ab initio Hamiltonians from the projections of electronic wavefunctions on atomic orbital bases, including characterization of topological materials. Computational Materials Science, 143, 462-472.
ab initio Hamiltonians from the projections of electronic wavefunctions on atomic orbital,
Curator: hujianju@gmail.com