Electronic Structure Calculations with Dynamical Mean-Field Theory: A Spectral Density Functional Approach

TL;DR

This paper reviews spectral density functional theory, a method for electronic structure calculations in strongly-correlated materials where traditional one-electron approaches fail, highlighting its applications near phase transitions and local moments.

Contribution

It provides a comprehensive overview of spectral density functional theory and demonstrates its effectiveness in modeling complex strongly-correlated systems.

Findings

Successfully describes systems near metal-insulator transition

Captures volume collapse phenomena in correlated materials

Effectively models local magnetic moments

Abstract

We present a review of the basic ideas and techniques of the spectral density functional theory which are currently used in electronic structure calculations of strongly-correlated materials where the one-electron description breaks down. We illustrate the method with several examples where interactions play a dominant role: systems near metal-insulator transition, systems near volume collapse transition, and systems with local moments.