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.

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• Antiferromagnetism and d-wave superconductivity in cuprates: a uster DMFT study
• Site-selective Mott transition in rare earth nickelates
• 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
• Free energy from stationary implementation of the DFT+DMFT functional
• Interplay of Mott Transition and Ferromagnetism in the Orbitally Degenerate Hubbard Model
• Momentum-resolved spectral functions of SrVO${}_3$ calculated by LDA+DMFT
• Theory of Insulator Metal Transition and Colossal Magnetoresistance in Doped Manganites
• LDA+Gutzwiller Method for Correlated Electron Systems: Formalism and Its Applications
• Theory of the magnetic and metal-insulator transitions in RNiO3 bulk and layered structures
• Fermi surfaces, electron-hole asymmetry and correlation kink in a three-dimensional Fermi liquid LaNiO${}_3$
• Efficient implementation of the Gutzwiller variational method
• Gutzwiller density functional theory for correlated electron systems
• Slave Boson Theory of Orbital Differentiation with Crystal Field Effects: Application to UO${}_2$
• Orbital Polarization in Strained LaNiO${}_3$: Structural Distortions and Correlation Effects
• Disentangling lattice and electronic contributions to the metal-insulator transition from bulk vs. layer confined RNiO${}_3$
• Renormalization of effective interactions in a negative charge-transfer insulator
• Hallmark of strong electronic correlations in LaNiO${}_3$: photoemission kink and broadening of fully occupied bands
• Generalized slave-particle method for extended Hubbard models
• Symmetry Breaking in Occupation Number Based Slave-Particle Methods

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