Self-energy embedding theory (SEET) for periodic systems

TL;DR

This paper introduces a self-energy embedding theory (SEET) implementation for periodic systems, demonstrating accurate results for 1D crystalline hydrogen that align well with quantum Monte Carlo data, advancing computational methods for complex materials.

Contribution

The paper develops a fully self-consistent SEET approach for periodic systems and applies it to a realistic 1D hydrogen model, showing high accuracy and reproducibility.

Findings

Excellent agreement with quantum Monte Carlo data

Demonstrates applicability to realistic periodic systems

Provides detailed algorithmic steps for reproducibility

Abstract

We present an implementation of the self-energy embedding theory (SEET) for periodic systems and provide a fully self-consistent embedding solution for a simple realistic periodic problem - 1D crystalline hydrogen - that displays many of the features present in complex real materials. For this system, we observe a remarkable agreement between our finite temperature periodic implementation results and well established and accurate zero temperature auxiliary quantum Monte Carlo data extrapolated to thermodynamic limit. We discuss differences and similarities with other Green's function embedding methods and provide the detailed algorithmic steps crucial for highly accurate and reproducible results.