Boson Subsidiary Solver (BoSS) v1.1
Description
How best to model systems of interacting electrons in an accurate and computationally efficient manner is an outstanding problem in theoretical and computational materials science. For materials where strong electronic interactions are primarily of a localized character and act within a subspace of localized quantum states on separate atomic sites (e.g., in transition metal and rare-earth compounds), their electronic behaviors are typically described by the Hubbard model and its extensions. In this work, we describe BoSS (Boson Subsidiary Solver), a software implementation of the subsidiary-boson (also known as slave-boson or auxiliary-boson) method appropriate for describing a variety of extended Hubbard models, namely p - d models that include both the interacting atomic sites (“d” states) and non-interacting or ligand sites (“p” states). We provide a theoretical background, a description of the equations solved by BoSS, an overview of the algorithms used, the key input/output and control variables of the software program, and tutorial examples of its use featuring band renormalization in SrVO3, Ni 3d multiplet structure in LaNiO3, and the relation between the formation of magnetic moments and insulating behavior in SmNiO3. BoSS interfaces directly with popular electronic structure codes: it can read the output of the Wannier90 software package [1], [2] which postprocesses results from workhorse electronic structure software such as Quantum Espresso [3] or VASP [4].