IsoME: Streamlining High-Precision Eliashberg Calculations

Abstract

This paper introduces the Julia package IsoME, an easy-to-use yet accurate and robust computational tool designed to calculate superconducting properties. Multiple levels of approximation are supported, ranging from the basic McMillan-Allen-Dynes formula and its machine learning-enhanced variant to Eliashberg theory including static Coulomb interactions derived from $GW$ calculations, offering a fully ab initio approach to determine superconducting properties, such as the critical superconducting temperature ($T_{\text{c}}$) and the superconducting gap function ($\Delta$). We validate IsoME by benchmarking it against various materials, demonstrating its versatility and performance across different theoretical levels. The findings indicate that the previously held assumption that Eliashberg theory overestimates $T_{\text{c}}$ is no longer valid when ${\mu }^{\ast }$ is appropriately adjusted to account for the finite Matsubara frequency cutoff. Furthermore, we conclude that the constant density of states (DOS) approximation remains accurate in most cases. By unifying multiple approximation schemes within a single framework, IsoME combines first-principles precision with computational efficiency, enabling seamless integration into high-throughput workflows through its $T_{\text{c}}$ search mode. This makes IsoME a powerful and reliable tool for advancing superconductivity research.

References in corpus (27)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Advanced capabilities for materials modelling with Quantum ESPRESSO
• Optimized norm-conserving Vanderbilt pseudopotentials
• Quantum ESPRESSO toward the exascale
• Evidence for superconductivity above 260 K in lanthanum superhydride at megabar pressures
• EPW: Electron-phonon coupling, transport and superconducting properties using maximally localized Wannier functions
• Superconductivity of metallic boron in MgB_2
• BerkeleyGW: A Massively Parallel Computer Package for the Calculation of the Quasiparticle and Optical Properties of Materials and Nanostructures
• A Perspective on Conventional High-Temperature Superconductors at High Pressure: Methods and Materials
• Hydrogen sulphide at high pressure: a strongly-anharmonic phonon-mediated superconductor
• Anomalous high-temperature superconductivity in YH${}_6$
• Anisotropic Migdal-Eliashberg theory using Wannier functions
• Ab-initio theory of superconductivity - I: Density functional formalism and approximate functionals
• Quantum Crystal Structure in the 250 K Superconducting Lanthanum Hydride
• Superconducting hydrides under pressure
• LaBH${}_8$: the first high-T${}_c$ low-pressure superhydride
• Compressing Green's function using intermediate representation between imaginary-time and real-frequency domains
• Origin of superconductivity and latent charge density wave in NbS${}_2$
• Effect of van Hove singularities on high-Tc superconductivity in H3S
• Benchmark of density functional theory for superconductors in elemental materials
• sparse-ir: optimal compression and sparse sampling of many-body propagators
• Evidence for gap anisotropy in CaC6 from directional point-contact spectroscopy
• Ab initio theory of plasmonic superconductivity within the Eliashberg and density-functional formalisms
• Full-bandwidth anisotropic Migdal-Eliashberg theory and its application to superhydrides
• Temperature and quantum anharmonic lattice effects on stability and superconductivity in lutetium trihydride
• Quantum lattice dynamics and their importance in ternary superhydride clathrates
• IsoME: Streamlining High-Precision Eliashberg Calculations

Cited by in corpus (6)

• IsoME: Streamlining High-Precision Eliashberg Calculations
• Electron-phonon vertex correction effect in superconducting H3S
• Stability and Superconductivity of Ternary Polyhydrides
• Vacancy-free cubic superconducting NbN enabled by quantum anharmonicity
• Anharmonicity and Coulomb pseudopotential effects on superconductivity in YH${}_6$ and YH${}_9$
• First-principles evidence for conventional superconductivity in a quasicrystal approximant