Dynamic Hubbard model for solids with hydrogen-like atoms

Abstract

We discuss how to construct a tight binding model Hamiltonan for the simplest possible solid, composed of hydrogen-like atoms. A single orbital per atom is not sufficient because the on-site electron-electron repulsion mixes in higher energy orbitals. The essential physics is captured by a dynamic Hubbard model with one electronic orbital and an auxiliary spin degree of freedom per site. We point out that this physics can lead to a substantial shift in the position and width of electronic energy bands relative to what is predicted by conventional band structure calculations.

Some changes in response to referees' comments

References in corpus (3)

• Ab initio wavefunction based methods for excited states in solids: correlation corrections to the band structure of ionic oxides
• Two-site dynamical mean field theory for the dynamic Hubbard model
• Quantum Monte Carlo Study of a Dynamic Hubbard Model

Cited by in corpus (1)

• Effect of orbital relaxation on the band structure of cuprate superconductors and implications for the superconductivity mechanism