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arXiv · 2610.40729

SKFitter: Symmetry resolved Slater Koster tight-binding models from first principles for s, p, d and f electrons, spin orbit coupling and magnetism

Sundeep Kapila·Bhaskaran Muralidharan·Satadeep Bhattacharjee
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Abstract

Constructing accurate and physically interpretable tight binding (TB) Hamiltonians from first principles calculations remains challenging, particularly for materials exhibiting complex orbital hybridization, spin orbit coupling (SOC), and magnetic order. SKFitter is an open-source Python framework for constructing and optimizing symmetry resolved Slater Koster TB models directly from density functional theory (DFT) calculations performed using Quantum ESPRESSO or VASP. The framework supports s to f orbitals, incorporates on site SOC and site resolved magnetic exchange interactions, and accommodates both orthogonal and nonorthogonal basis. A central feature is the symmetry resolved parameterization of orbital manifolds, which allows independent two centre hopping integrals between symmetry allowed orbital groups and across distinct neighbour shells. SKFitter also identifies missing orbital contributions and guide systematic basis set refinement and optimizes parameters through weights. The resulting Hamiltonian can be used to evaluate anomalous (AHC) and spin Hall conductivities (SHC), and topological invariants. We demonstrate the framework using eight representative materials spanning semimetals, semiconductors, transition metals, f-electron compounds, and magnetic systems. Symmetry resolved models achieve band energy errors of 9 to 41 meV within 1 eV of the Fermi level. The fitted Hamiltonians reproduce characteristic features of the SHC response of Pt, the SOC dependence of the AHC of Fe, and the momentum dependent altermagnetic spin splitting of MnTe without any altermagnet specific interaction. For EuMn2Bi2, projection guided orbital refinement reduces the near Fermi level fitting error from 120 to 32 meV. Together, these results establish SKFitter as a flexible and reproducible framework for developing symmetry consistent, physically interpretable TB models of complex materials.

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Sundeep Kapila, Bhaskaran Muralidharan, Satadeep Bhattacharjee. 2026-10-29. SKFitter: Symmetry resolved Slater Koster tight-binding models from first principles for s, p, d and f electrons, spin orbit coupling and magnetism. https://arxiv.org/abs/2610.40729

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