WannierSTM: Efficient superconducting scanning-probe spectroscopy from maximally localized Wannier functions
Abstract
We present a Python-based program that combines maximally localized Wannier functions-based first-principles electronic structure with the nonequilibrium Green's function formalism to enable efficient simulations of scanning tunneling microscopy (STM). The workflow builds upon standard density functional theory packages to construct compact transport Hamiltonians that preserve the properties of realistic materials. Superconductivity is incorporated via an effective pairing potential within the Nambu-spinor formalism, while coupling to the STM tip and substrate electrodes is treated using the wide-band limit approximation. Within this formulation, transport quantities such as current-voltage characteristics and differential conductance are evaluated in a closed analytical form. This avoids explicit numerical energy integrations and enables rapid spectroscopic calculations over broad parameter spaces. The framework provides a unified and computationally efficient approach for modeling superconducting hybrid nanostructures with spin-orbit coupling, magnetic textures, and spin polarization. Representative applications in spin chains, two-dimensional and molecular magnets on a superconductor demonstrate its robust capabilities for both simple model systems and realistic ab initio molecular structures relevant to modern STM experiments.
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BibTeX
@misc{segura2026wannierstm,
title = {{WannierSTM: Efficient superconducting scanning-probe spectroscopy from maximally localized Wannier functions}},
author = {Oscar Moreno Segura and Dorye L. Esteras and Andrei Shumilin and Gonzalo Rivero-Carracedo and Riku Tuovinen and José J. Baldoví},
howpublished = {arXiv},
year = {2026},
month = oct,
doi = {10.48550/arxiv.2610.17943},
eprint = {2610.17943},
archivePrefix = {arXiv},
url = {https://arxiv.org/abs/2610.17943},
note = {CC BY 4.0},
}
RIS
TY - UNPB
TI - WannierSTM: Efficient superconducting scanning-probe spectroscopy from maximally localized Wannier functions
AU - Oscar Moreno Segura
AU - Dorye L. Esteras
AU - Andrei Shumilin
AU - Gonzalo Rivero-Carracedo
AU - Riku Tuovinen
AU - José J. Baldoví
PY - 2026
DA - 2026/10/13
PB - arXiv
DO - 10.48550/arxiv.2610.17943
UR - https://arxiv.org/abs/2610.17943
AB - We present a Python-based program that combines maximally localized Wannier functions-based first-principles electronic structure with the nonequilibrium Green's function formalism to enable efficient simulations of scanning tunneling microscopy (STM). The workflow builds upon standard density functional theory packages to construct compact transport Hamiltonians that preserve the properties of realistic materials. Superconductivity is incorporated via an effective pairing potential within the Nambu-spinor formalism, while coupling to the STM tip and substrate electrodes is treated using the wide-band limit approximation. Within this formulation, transport quantities such as current-voltage characteristics and differential conductance are evaluated in a closed analytical form. This avoids explicit numerical energy integrations and enables rapid spectroscopic calculations over broad parameter spaces. The framework provides a unified and computationally efficient approach for modeling superconducting hybrid nanostructures with spin-orbit coupling, magnetic textures, and spin polarization. Representative applications in spin chains, two-dimensional and molecular magnets on a superconductor demonstrate its robust capabilities for both simple model systems and realistic ab initio molecular structures relevant to modern STM experiments.
ER -