Boson Slave Solver (BoSS) v1.1

Abstract

Accurate and computationally efficient modeling of systems of interacting electrons 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 Slave Solver), a software implementation of the slave-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 SrVO${}_3$, Ni $3d$ multiplet structure in LaNiO${}_3$, and the relation between the formation of magnetic moments and insulating behavior in SmNiO${}_3$. BoSS interfaces directly with popular electronic structure codes: it can read the output of the Wannier90 software package which postprocesses results from workhorse electronic structure software such as Quantum Espresso or VASP.

References in corpus (9)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Strong electronic correlations from Hund's coupling
• Rotationally-invariant slave-boson formalism and momentum dependence of the quasiparticle weight
• Electronic properties of bulk and thin film SrRuO${}_3$: a search for the metal-insulator transition
• Momentum-resolved spectral functions of SrVO${}_3$ calculated by LDA+DMFT
• Fermi surfaces, electron-hole asymmetry and correlation kink in a three-dimensional Fermi liquid LaNiO${}_3$
• Gutzwiller density functional theory for correlated electron systems
• Orbital Polarization in Strained LaNiO${}_3$: Structural Distortions and Correlation Effects
• Renormalization of effective interactions in a negative charge-transfer insulator

Cited by in corpus (4)

• Database, Features, and Machine Learning Model to Identify Thermally Driven Metal-Insulator Transition Compounds
• Slave-spin mean field for broken-symmetry states: Néel antiferromagnetism and its phase separation in multi-orbital Hubbard models
• First principle prediction of structural distortions in the cuprates and their impact on the electronic structure
• Bond-dependent slave-particle cluster theory based on density matrix expansion