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.

arXiv commentSome changes in response to referees' comments

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Cited by in corpus (3)

• Effect of orbital relaxation on the band structure of cuprate superconductors and implications for the superconductivity mechanism
• Orbital breathing effects in the computation of x-ray d-ion spectra in solids by ab initio wave-function-based methods
• Ferromagnetism and doublon localization in a Wannier-Hubbard chain