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arXiv · 2508.21281

Rigid muffin-tin approximation in plane-wave codes for fast modeling of phonon-mediated superconductors

Danylo Radevych·Tatsuya Shishidou·Michael Weinert·Elena R. Margine·Aleksey N. Kolmogorov·Igor I. Mazin
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Abstract

We present a pseudopotential-based plane-wave implementation of the rigid muffin-tin approximation (RMTA), offering a computationally efficient alternative to its traditional use in all-electron codes. This approach enables the evaluation of angular-momentum-resolved electron-phonon matrix elements and McMillan-Hopfield parameters of not only elemental transition metals but also their compounds. The results are benchmarked against full-potential linearized augmented plane wave calculations, showing excellent agreement. We further outline a practical route to extract atom- and symmetry-type-resolved electron-phonon coupling constants. By enabling the use of RMTA descriptors within high-throughput workflows, this framework significantly lowers the computational cost of screening candidate superconductors, providing a valuable tool for materials discovery.

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Danylo Radevych, Tatsuya Shishidou, Michael Weinert, Elena R. Margine, Aleksey N. Kolmogorov, Igor I. Mazin. 2025-08-29. Rigid muffin-tin approximation in plane-wave codes for fast modeling of phonon-mediated superconductors. https://arxiv.org/abs/2508.21281

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