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

Research output: Contribution to journalArticlepeer-review

8 Scopus citations

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 macroscopic polarization.

Original languageAmerican English
Article number125114
JournalPhysical Review B
Volume99
Issue number12
DOIs
StatePublished - 12 Mar 2019

Bibliographical note

Publisher Copyright:
© 2019 American Physical Society.

Fingerprint

Dive into the research topics of 'Model Hamiltonian for strongly correlated systems: Systematic, self-consistent, and unique construction'. Together they form a unique fingerprint.

Cite this