Journal
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
Volume 15, Issue 1, Pages 229-240Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jctc.8b00927
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Funding
- U.S. Department of Energy (DOE) [ER16391]
- Simons Foundation via the Simons Collaboration on the Many-Electron Problem
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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-one-dimensional (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.
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