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

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

Research output: Contribution to journalArticlepeer-review

50 Scopus citations

Abstract

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.

Original languageEnglish
Pages (from-to)462-472
Number of pages11
JournalComputational Materials Science
Volume143
DOIs
StatePublished - Feb 15 2018

Keywords

  • Computer simulations
  • Electronic structure
  • High-throughput calculations
  • Topological materials

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