About#

PAOFLOW is an open-source Python framework for constructing and operating on ab initio tight-binding Hamiltonians built from the projection of DFT wavefunctions onto atomic orbital (PAO) bases. Starting from a converged Quantum ESPRESSO or VASP calculation, PAOFLOW delivers a compact Hamiltonian that drives a wide range of electronic, topological, optical, and transport property calculations — without empirical parameters.

PAOFLOW is part of the AFLOW fleet for materials discovery at https://AFLOW.org.

Citations#

If you use PAOFLOW in published work, please cite:

Software#

  1. F. T. Cerasoli, A. R. Supka, A. Jayaraj, M. Costa, I. Siloi, J. Sławińska, S. Curtarolo, M. Fornari, D. Ceresoli, & M. Buongiorno Nardelli (2021). Advanced modeling of materials with PAOFLOW 2.0: New features and software design. Computational Materials Science, 200, 110828. https://doi.org/10.1016/j.commatsci.2021.110828
  2. M. Buongiorno Nardelli, F. T. Cerasoli, M. Costa, S. Curtarolo, R. De Gennaro, M. Fornari, L. Liyanage, A. R. Supka, & H. Wang (2018). PAOFLOW: A utility to construct and operate on ab initio Hamiltonians from the projections of electronic wavefunctions on atomic orbital bases. Computational Materials Science, 143, 462-466. https://doi.org/10.1016/j.commatsci.2021.110828

Theory#

  1. L. A. Agapito, A. Ferretti, A. Calzolari, S. Curtarolo, & Buongiorno Nardelli, M. (2013). Effective and accurate representation of extended Bloch states on finite Hilbert spaces. Physical Review B, 88, 165127. https://doi.org/10.1103/PhysRevB.88.165127
  2. L. A. Agapito, S. Ismail-Beigi, S. Curtarolo, M. Fornari, & Buongiorno Nardelli, M. (2016). Accurate tight-binding Hamiltonian matrices from ab-initio calculations: Minimal basis sets. Physical Review B, 93, 035104. https://doi.org/10.1103/PhysRevB.93.035104
  3. L. A. Agapito, M. Fornari, D. Ceresoli, A. Ferretti, S. Curtarolo, & Buongiorno Nardelli, M. (2016). Accurate tight-binding Hamiltonians for two dimensional and layered materials. Physical Review B, 93, 125137. https://doi.org/10.1103/PhysRevB.93.125137
  4. P. D’Amico, L. A. Agapito, A. Catellani, A. Ruini, S. Curtarolo, M. Fornari, M. Buongiorno Nardelli, & A. Calzolari, (2016). Accurate ab initio tight-binding Hamiltonians: Effective tools for electronic transport and optical spectroscopy from first principles. Physical Review B, 94, 165166. https://doi.org/10.1103/PhysRevB.94.165166
  5. L. A. Agapito, S. Curtarolo, & M. Buongiorno Nardelli, (2013). Reformulation of DFT+U as a Pseudohybrid Hubbard Density Functional for Accelerated Materials Discovery”. Physical Review X, 5.1 (Jan. 2015). doi: 10.1103/physrevx.5.011006
  6. A. Jayaraj, I. Siloi, M. Fornari, & M. Buongiorno Nardelli (2022). Relaxation time approximations in PAOFLOW 2.0. Scientific Reports, 12, 8931. https://doi.org/10.1038/s41598-022-08931-5

License#

PAOFLOW is distributed under the GNU General Public License v3. Copyright 2016–2026 Marco Buongiorno Nardelli and the PAOFLOW Development Team.

Funding#

Development of PAOFLOW has been made possible over the years by funding and support from: the National Science Foundation, the Department of Energy, the Department of Defense - MURI program, the University of North Texas, the Center for Materials Genomics and the Center for Extreme Materials at Duke University, and the Santa Fe Institute. The Texas Advanced Computing Center (TACC) at the University of Texas, Austin, has provided computational resources.