Wednesday, November 5, 2025
15:45 - 16:45
I this talk, I will present SIESTA-BdG [1], namely the theoretical development and code implementation of the simultaneous solution of the Bogoliubov-de Gennes (BdG) and density functional theory (DFT) problem in SIESTA, a first-principles method and code for material simulations which uses pseudopotentials and a localized basis set. This unified approach describes both conventional and unconventional superconducting states, and enables a description of inhomogeneous superconductors, heterostructures, and proximity induced superconductivity [2]. We demonstrate the validity, accuracy, and efficiency of SIESTA-BdG by computing physically relevant quantities (superconducting charge density, band structure, superconducting gap features, density of states) for conventional singlet (Nb, Pb) and unconventional (FeSe) superconductors [3]. We find excellent agreement with experiments and results obtained within the KKR-BdG computational framework. SIESTA-BdG forms the basis for modeling quantum transport in superconducting devices.
[1] R. Reho, N. Wittemeier, A. H. Kole, P. Ordejón, Z. Zanolli, Phys. Rev. B 110, 134505 (2024)
[2] R. Reho, A. R. Botello-Méndez, Zeila Zanolli, Ab initio study of Proximity-Induced Superconductivity in PbTe/Pb heterostructures (2024)
https://doi.org/10.48550/arXiv.2412.01749
[3] R. Reho, A. H. Kole, N. Wittemeier, A. R. Botello-Méndez, Z. Zanolli, The crucial role of substrate in FeSe/STO: new insights to interface-driven superconductivity from first-principles, (2025) https://doi.org/10.48550/arXiv.2503.15025
Condensed Matter Theory group, QMat
Science Park 904
C4.174
Colloquium, Talk
computational physics, condensed matter theory, hard condensed matter, quantum matter
Zeila Zanolli (Utrecht University)