TY - JOUR

T1 - PAOFLOW

T2 - 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

AU - Buongiorno Nardelli, Marco

AU - Cerasoli, Frank T.

AU - Costa, Marcio

AU - Curtarolo, Stefano

AU - De Gennaro, Riccardo

AU - Fornari, Marco

AU - Liyanage, Laalitha

AU - Supka, Andrew R.

AU - Wang, Haihang

N1 - Funding Information:
We would like to thank Allan H. MacDonald, Arrigo Calzolari, Priya Gopal, Marta dos Santos Guzmao and Cormac Toher for useful discussions. We are grateful to the High Performance Computing Center at the University of North Texas and the Texas Advanced Computing Center at the University of Texas, Austin. The members of the AFLOW Consortium ( http://www.aflow.org ) acknowledge support by DOD-ONR ( N00014-15-1-2266 , N00014-13-1-0635 , N00014-11-1-0136 , and N00014-15-1-2863 ). The authors also acknowledge Duke University — Center for Materials Genomics. S.C. acknowledges the Alexander von Humbolt Foundation for financial support.
Publisher Copyright:
© 2017 Elsevier B.V.

PY - 2018/2/15

Y1 - 2018/2/15

N2 - 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.

AB - 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.

KW - Computer simulations

KW - Electronic structure

KW - High-throughput calculations

KW - Topological materials

UR - http://www.scopus.com/inward/record.url?scp=85036468185&partnerID=8YFLogxK

U2 - 10.1016/j.commatsci.2017.11.034

DO - 10.1016/j.commatsci.2017.11.034

M3 - Article

AN - SCOPUS:85036468185

VL - 143

SP - 462

EP - 472

JO - Computational Materials Science

JF - Computational Materials Science

SN - 0927-0256

ER -