Fully anisotropic superconductivity with few Helmholtz Fermi-surface harmonics

Abstract

We present an alternative representation for the anisotropic Eliashberg equations of superconductivity, whose numerical solution yields an efficiency gain of several orders of magnitude with respect to the conventional representation in momentum space. Our method is a practical realization of a long-sought approach, whose essence is a linear transformation from regular $\mathbf{k}$ space to a set of orthonormal functions defined as the solutions of the Helmholtz equation on the Fermi surface. In this way, all the anisotropy of the problem can be described by a handful of coefficients with built-in symmetry. We perform benchmark calculations on the gap anisotropy of MgB${}_2$, and reproduce previous results at a remarkably reduced computational cost. Furthermore, we apply our methodology to efficiently determine the transition temperature of the compressed YH${}_6$ hydride, obtaining very good agreement with recent experimental measurements. The simplification introduced by our method enables the high-throughput exploration of superconducting materials without having to resort to the isotropic approximation, and opens up possibilities towards first principles calculations of more advanced theories of superconductivity.

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Cited by in corpus (4)

• Towards high-throughput superconductor discovery via machine learning
• The Wannier Function Software Ecosystem for Materials Simulations
• Symmetric Helmholtz Fermi-surface harmonics for an optimal representation of anisotropic quantities on the Fermi surface: Application to the electron-phonon problem
• Electron-phonon coupling of Fe-adatom electron states on MgO/Ag(100)