Density functional Bogoliubov-de Gennes theory for superconductors implemented in the SIESTA code

We present SIESTA-BdG, an 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 and heterostructures. 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. We find excellent agreement with experiments and results obtained within the KKR-BdG computational framework. SIESTA-BdG forms the basis for modelling quantum transport in superconducting devices and including - in an approximate fashion - the superconducting DFT potential of Oliveira, Gross, and Kohn.

This dataset contains the calculations performed on bulk Nb and the associated notebooks used to generate figures from this data.

本报告展示SIESTA-BdG的实现，该实现同时解决了Bogoliubov-de Gennes (BdG) 和密度泛函理论 (DFT) 问题，在SIESTA框架下，SIESTA是一种基于第一性原理的材料模拟方法和代码，它采用假势和局域基组。这种统一的方法描述了传统与非传统的超导态，并允许对不均匀超导体和异质结构进行描述。我们通过计算与物理相关的量（超导电荷密度、能带结构、超导能隙特征、态密度）来验证SIESTA-BdG的有效性、准确性和效率，这些量包括传统单重态（Nb, Pb）和非传统（FeSe）超导体的超导电荷密度、能带结构、超导能隙特征和态密度。我们发现与实验结果及在KKR-BdG计算框架内获得的结果具有极佳的一致性。SIESTA-BdG构成了模拟超导器件中的量子传输和近似地包含Oliveira、Gross和Kohn的超导DFT势的基础。本数据集包含了对块状Nb进行的计算以及用于生成该数据相关图形的笔记本。