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

Journal Article (Journal Article)

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 Z 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. 2

Full Text

Duke Authors

Cited Authors

  • Buongiorno Nardelli, M; Cerasoli, FT; Costa, M; Curtarolo, S; De Gennaro, R; Fornari, M; Liyanage, L; Supka, AR; Wang, H

Published Date

  • February 15, 2018

Published In

Volume / Issue

  • 143 /

Start / End Page

  • 462 - 472

International Standard Serial Number (ISSN)

  • 0927-0256

Digital Object Identifier (DOI)

  • 10.1016/j.commatsci.2017.11.034

Citation Source

  • Scopus