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 - 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

SN - 0927-0256

VL - 143

SP - 462

EP - 472

JO - Computational Materials Science

JF - Computational Materials Science

ER -