Periodic Electronic Structure Calculations With Density Matrix Embedding Theory
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.
Keywords
Cite
@article{arxiv.1909.08783,
title = {Periodic Electronic Structure Calculations With Density Matrix Embedding Theory},
author = {Hung Q. Pham and Matthew R. Hermes and Laura Gagliardi},
journal= {arXiv preprint arXiv:1909.08783},
year = {2019}
}