Paoflow

PAOFLOW Release v2.0 incorporates a new, object oriented, approach to constructing and operating on Tight Biding Hamiltonians.

New features:
- A PAOFLOW object considers a single Hamiltonian, and can be operated on with the PAOFLOW class methods.
- A DataController object stores and updates information about the atomic system and the constructed Hamiltonian. The DataController is responsible for supplying such information to the various routines of PAOFLOW.
- Construct Hamiltonians directly from analytical Tight Binding models.
- Implement scattering models for non-constant relaxation time in transport calculations.
- Construct real space PAO wave functions for calculation of spatially resolved quantities.

See the examples directory (README) for usage of the new framework, constructing Tight Binding models, constructing real space PAO wave functions, and creating scattering models for non-constant relaxation time in transport calculations.

Code description can be found in the recent publication:
F.T. Cerasoli, A.R. Supka, A. Jayaraj, I. Siloi, M. Costa, J. Sławińska, 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).

PAOFLOW

PAOFLOW

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

Copyright 2016-2017 - Marco BUONGIORNO NARDELLI (mbnunt.edu) - AFLOW.ORG consortium

This file is part of AFLOW software.

AFLOW 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/>.

PAOFLOW current capabilities:

- Construction of PAO Hamiltonians from the DFT wavefunctions onto pseudo atomic orbitals
- Hamiltonian data for further processing (ACBN0, PAOtransport, etc.)
- External fields and non scf ACBN0 correction
- Spin orbit correction of non SO calculations
- Bands along standard paths in the BZ
- Interpolation of Hamiltonians on arbitrary Monkhorst and Pack k-meshes
- Adaptive smearing for BZ and Fermi surface integration
- Density of states (and projected DOS)
- Fermi surfaces and spin textures
- Boltzmann transport (conductivity, Seebeck coefficient, electronic contribution to thermal conductivity
- dielectric function (absorption coefficients and EELS)
- Berry curvature and anomalous Hall conductivity (including magnetic circular dichroism spectra)
- spin Berry curvature and spin Hall conductivity (including spin circular dichroism spectra)
- Band topology (Z2 invariants, Berry and spin Berry curvature along standard paths in BZ, critical points
- save and restart for interrupted runs

Use of PAOFLOW should reference:

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).

PAOFLOW is integrated in AFLOW𝛑:

A.R. Supka, T.E. Lyons, L. Liyanage, P. D'Amico, R. Al Rahal Al Orabi, S. Mahatara, P. Gopal, C. Toher,
D. Ceresoli, A. Calzolari, S. Curtarolo, M. Buongiorno Nardelli, and M. Fornari,
AFLOW𝛑: A minimalist approach to high-throughput ab initio calculations including the generation
of tight-binding hamiltonians, Computational Materials Science, 136 (2017) 76-84. doi:10.1016/j.commatsci.2017.03.055
also at www.aflow.org/src/aflowpi

Other references:

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).