Efficient Implementation of Ab Initio Quantum Embedding in Periodic Systems: Density Matrix Embedding Theory

TL;DR

This paper presents an efficient ab initio density matrix embedding theory framework for solids, enabling accurate calculations of ground-state properties in complex materials with large embedded clusters.

Contribution

It introduces a detailed implementation of quantum embedding for periodic systems, including orbital selection, lattice mapping, and bath truncation, advancing practical ab initio DMET applications.

Findings

Successfully applied to BN monolayer, silicon, and NiO with up to 300 orbitals

Accurately computed total energy, equation of state, magnetic moments, and correlations

Demonstrated efficiency and accuracy in realistic solid-state calculations

Abstract

We describe an efficient quantum embedding framework for realistic ab initio density matrix embedding (DMET) calculations in solids. We discuss in detail the choice of orbitals and mapping to a lattice, treatment of the virtual space and bath truncation, and the lattice-to embedded integral transformation. We apply DMET in this ab initio framework to a hexagonal boron nitride monolayer, crystalline silicon, and nickel monoxide in the antiferromagnetic phase, using large embedded clusters with up to 300 embedding orbitals. We demonstrate our formulation of ab initio DMET in the computation of ground-state properties such as the total energy, equation of state, magnetic moment and correlation functions.