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

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

doi:10.1016/j.commatsci.2017.11.034

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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

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Curtarolo, Stefano
Materials Science, Electrical Engineering, Physics and Chemistry, Duke University;
Center for Materials Genomics, Duke University;
Theory, Fritz Haber Institute, Max Planck Society;

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Citation

Nardelli, M. B., Cerasoli, F. T., Costa, M., Curtarolo, S., De Gennaro, R., Fornari, M., et al. (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. doi:10.1016/j.commatsci.2017.11.034.

Cite as: https://hdl.handle.net/11858/00-001M-0000-002E-9D06-5

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.