Model Hamiltonian for strongly-correlated systems: Systematic, self-consistent, and unique construction

Abstract

An interacting lattice model describing the subspace spanned by a set of strongly-correlated bands is rigorously coupled to density functional theory to enable ab initio calculations of geometric and topological material properties. The strongly-correlated subspace is identified from the occupation number band structure as opposed to a mean-field energy band structure. The self-consistent solution of the many-body model Hamiltonian and a generalized Kohn-Sham equation exactly incorporates momentum-dependent and crystal-symmetric correlations into electronic structure calculations in a way that does not rely on a separation of energy scales. Calculations for a multiorbital Hubbard model demonstrate that the theory accurately reproduces the many-body polarization.

arXiv comment19 pages, 11 figures

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• Local Potential Functional Embedding Theory: A Self-Consistent Flavor of Density Functional Theory for Lattices without Density Functionals
• Exchange-correlation potentials for multi-orbital quantum dots subject to generic density-density interactions and Hund's rule coupling
• How Alfven's theorem explains the Meissner effect
• Natural orbitals and two-particle correlators as tools for analysis of effective exchange couplings in solids
• The Future of the Correlated Electron Problem
• Site-occupation--Green's function embedding theory: A density-functional approach to dynamical impurity solvers