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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

2017; Elsevier BV; Volume: 143; Linguagem: Inglês

10.1016/j.commatsci.2017.11.034

1879-0801

Marco Buongiorno Nardelli, Frank Cerasoli, Marcio Costa, Stefano Curtarolo, Riccardo De Gennaro, Marco Fornari, Laalitha Liyanage, Andrew Supka, Haihang Wang,

Electronic and Structural Properties of Oxides

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.