PAOFLOW: an automated suite for ab initio electronic, transport, and topological properties of materials
Year: 2026
Type: preprint
Abstract: High-throughput first-principles property calculations are often constrained by costly post-processing and dense Brillouin-zone sampling, impeding the creation of large, internally consistent materials-property datasets and limiting AI-driven discovery workflows. Pseudo-atomic-orbital (PAO) Hamiltonians provide an exact tight-binding representation of first-principles electronic structure that enables the calculation of a wide range of electronic, optical, topological, and transport properties at negligible cost, thereby supporting scalable generation of training-quality data and AI-ready data infrastructures. In this work, we present PAOFLOW 3.0 -- an open-source Python suite that automates the construction and analysis of PAO Hamiltonians from plane-wave density functional theory calculations performed with either Quantum ESPRESSO or VASP. The resulting Hamiltonians enable efficient electronic structure interpolation, Fermi surface analysis, optical and dielectric response, transport coefficients, Berry phase and topological quantities, quantum transport, and other materials properties. Compared with previous releases, PAOFLOW 3.0 substantially extends the scope of the package through the introduction of internal projections enabling support for VASP calculations, self-consistent Hubbard U and V corrections obtained using ACBN0 and eACBN0 methods, generation of environment-dependent Slater-Koster tight-binding models, Landauer--BÌttiker quantum transport, and calculation of quantum oscillations using the integrated PySKEAF module. The theoretical foundations and the software architecture are presented together with representative calculations illustrating the current capabilities of the package.
Source: arXiv (Cornell University)
Institutions: Empa, University of Groningen, Zernike Institute for Advanced Materials, University of North Texas, Universidade de São Paulo, Sherubtse College, National Research Council, Istituto di Scienze e Tecnologie Chimiche "Giulio Natta", Universidade Federal Fluminense, Duke University, Santa Fe Institute
Language: English
Subfield: Materials Chemistry
Field: Materials Science
Domain: Physical Sciences
Open Access status: green
Funders: National Science Foundation, U.S. Department of Energy, University of Texas at Austin, Santa Fe Institute, Rijksuniversiteit Groningen, Conselho Nacional de Desenvolvimento Científico e Tecnológico, Fundação Carlos Chagas Filho de Amparo à Pesquisa do Estado do Rio de Janeiro, National Center of Competence in Research Materials’ Revolution: Computational Design and Discovery of Novel Materials, Office of Naval Research, Basic Energy Sciences
OpenAlex ID: W7213911922