Periodic Electronic Structure Calculations With Density Matrix Embedding Theory

TL;DR

This paper extends density matrix embedding theory to periodic systems, enabling accurate electronic band structure calculations for solid materials with reduced computational cost.

Contribution

It introduces a periodic DMET approach for solid-state materials, capturing electron correlation and quasiparticle bands efficiently.

Findings

Periodic DMET accurately predicts ground-state energies.

The method reproduces electronic band structures well.

Computational cost is lower compared to other many-body techniques.

Abstract

We extend density matrix embedding theory to periodic systems, resulting in an electronic band structure method for solid-state materials. The electron correlation can be captured by means of a local impurity model using various choices of wave function methods. The method is able to describe not only the ground-state energy but also the quasiparticle band picture via the real-momentum space implementation. We investigate the performance of periodic DMET in describing the ground-state energy as well as the electronic band structure for one-dimensional solids. Our results show that DMET are in good agreement with other many-body techniques at a cheaper computational cost. We anticipate that the periodic DMET can be a promising first principle method for strongly correlated materials.