Abstract We propose the Θ Φ package which addresses two of the most important extensions of the essentially single-particle mean-field paradigm of the computational solid state physics: the admission of the Bardeen–Cooper–Schrieffer electronic ground state and allowance of the magnetically ordered states with an arbitrary superstructure (pitch) wave vector. Both features are implemented in the context of multi-band systems which paves the way to an interplay with the solid state quantum physics packages eventually providing access to the first-principles estimates of the relevant matrix elements of the model Hamiltonians derived from the standard DFT calculations. Several examples showing the workability of the proposed code are given.

中文翻译：

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ΘΦ：固态封装允许 Bardeen-Cooper-Schrieffer 和磁性超结构电子状态

摘要 我们提出了 Θ Φ 包，它解决了计算固态物理学的基本单粒子平均场范式的两个最重要的扩展：Bardeen-Cooper-Schrieffer 电子基态的承认和磁有序的允许具有任意上层结构（音高）波矢量的状态。这两个特征都是在多波段系统的背景下实现的，这为与固态量子物理包的相互作用铺平了道路，最终提供了对从标准 DFT 计算导出的模型哈密顿量的相关矩阵元素的第一性原理估计的访问. 给出了几个示例，显示了所提议的代码的可操作性。