PAOFLOW

Utility to construct and operate on Hamiltonians from the Projections of DFT wfc on Atomic Orbital bases (PAO)

Copyright 2016-2026 - Marco BUONGIORNO NARDELLI (mbn@unt.edu) and the PAOFLOW Development team

PAOFLOW is free software: you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version.

This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details.

You should have received a copy of the GNU General Public License along with this program. If not, see http://www.gnu.org/licenses/.

Example code for PAOFLOW is available on GitHub: https://github.com/marcobn/PAOFLOW/examples/

For installation instructions, see the INSTALL.md file.

Use of PAOFLOW should reference:

F.T. Cerasoli, A.R. Supka, A. Jayaraj, I. Siloi, M. Costa, J. Slawinska, S. Curtarolo, M. Fornari, D. Ceresoli, and M. Buongiorno Nardelli, Advanced modeling of materials with PAOFLOW 2.0: New features and software design, Comp. Mat. Sci. 200, 110828 (2021).

M. Buongiorno Nardelli, F. T. Cerasoli, M. Costa, S Curtarolo,R. De Gennaro, M. Fornari, L. Liyanage, A. Supka and H. Wang, 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, Comp. Mat. Sci. vol. 143, 462 (2018).

Luis A. Agapito, Andrea Ferretti, Arrigo Calzolari, Stefano Curtarolo and Marco Buongiorno Nardelli, Effective and accurate representation of extended Bloch states on finite Hilbert spaces, Phys. Rev. B 88, 165127 (2013).

Luis A. Agapito, Sohrab Ismail-Beigi, Stefano Curtarolo, Marco Fornari and Marco Buongiorno Nardelli, Accurate Tight-Binding Hamiltonian Matrices from Ab-Initio Calculations: Minimal Basis Sets, Phys. Rev. B 93, 035104 (2016).

Luis A. Agapito, Marco Fornari, Davide Ceresoli, Andrea Ferretti, Stefano Curtarolo and Marco Buongiorno Nardelli, Accurate Tight-Binding Hamiltonians for 2D and Layered Materials, Phys. Rev. B 93, 125137 (2016).

Pino D'Amico, Luis Agapito, Alessandra Catellani, Alice Ruini, Stefano Curtarolo, Marco Fornari, Marco Buongiorno Nardelli, and Arrigo Calzolari, Accurate ab initio tight-binding Hamiltonians: Effective tools for electronic transport and optical spectroscopy from first principles, Phys. Rev. B 94 165166 (2016).