First-principles real-space embedding theory of the superconducting proximity effect

When a superconductor is placed in contact with a normal material, Cooper pairs penetrate the latter and induce superconductivity via the proximity effect. Despite its central role in quantum materials, superconducting devices and topological platforms, a predictive first-principles description of the proximity effect at realistic interfaces has remained computationally prohibitive so far. Here, we fill this gap by developing a Green's-function framework based on real-space dynamical embedding that enables first-principles simulations of superconducting proximity in mesoscopic systems. We show that the proximity effect admits a transparent diagrammatic formulation in terms of normal and anomalous embedding self-energies, which disentangle and quantify the distinct renormalization mechanisms generated by coupling to a superconducting bath. By combining this formalism with recursive schemes, we compute local spectral functions and proximity lengths extending over hundreds of nanometers into the bulk without resorting to thick interface slabs. We deploy the approach on tight-binding models (Qi-Hughes-Zhang and Fu-Kane-Mele), where we analyze mixed-parity superconductivity in topological insulators proximitized by s-wave superconductors, and on first-principles simulations of NbSe₂/CrBr₃ heterostructures based on density-functional theory and maximally-localized Wannier functions, the latter enabling direct comparison with scanning tunneling spectroscopy experiments. Our work provides a scalable and conceptually unified framework that bridges microscopic electronic structure and mesoscale proximity physics, enabling predictive atomistic simulations of superconducting interfaces.