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arXiv · 2608.05957

ASE2SPRKKR: a unified Python framework integrating the Spin-Polarized Relativistic Korringa-Kohn-Rostoker method into the Atomic Simulation Environment

Ridha Eddhib·Matyáš Novák·Hubert Ebert·Aki Pulkkinen·Ján Minár
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Abstract

The Spin-Polarized Relativistic Korringa-Kohn-Rostoker (SPR-KKR) is an all-electron ab-initio multiple-scattering code that provides unique capabilities for treating chemical disorder, finite-temperature magnetism, relativistic effects, and spectroscopic properties of various types of solids through its fundamental formulation in terms of the single-particle Green's function rather than eigenstates. We present ASE2SPRKKR, a comprehensive Python interface that integrates SPR-KKR into the Atomic Simulation Environment (ASE), making SPR-KKR more accessible, streamlined, and uniform. Our implementation extends the ASE's Atoms object to handle fractional site occupations for coherent-potential-approximation calculations while maintaining full compatibility with ASE's extensive ecosystem of structure builders, optimizers, and analysis tools. Automated input generation with validation, comprehensive output parsing, and direct MPI support enable seamless integration into high-throughput and multi-method workflows. We demonstrate the interface through representative applications: semi-infinite surface calculations reproducing Rashba-split Au(111) surface states; one-step photoemission modeling capturing matrix-element effects; exchange-parameter extraction for atomistic spin dynamics; and X-ray absorption spectroscopy including magnetic circular dichroism. Beyond these demonstrations, ASE2SPRKKR is designed with transferability as a first-class concern. By grounding its architecture in FAIR principles of Findability, Accessibility, Interoperability, and Reusability, it establishes a replicable blueprint for bringing other specialized Green's function and first-principles codes into the collaborative, reproducible workflows that modern materials discovery requires.

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Ridha Eddhib, Matyáš Novák, Hubert Ebert, Aki Pulkkinen, Ján Minár. 2026-08-06. ASE2SPRKKR: a unified Python framework integrating the Spin-Polarized Relativistic Korringa-Kohn-Rostoker method into the Atomic Simulation Environment. https://arxiv.org/abs/2608.05957

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