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Self-Energy Embedding Theory (SEET) for Periodic Systems.

Alexander A Rusakov1, Sergei Iskakov2, Lan Nguyen Tran1,2,3

  • 1Department of Chemistry , University of Michigan , Ann Arbor , Michigan 48109 , United States.

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|December 13, 2018
PubMed
Summary

We developed a new method for self-energy embedding theory (SEET) for periodic systems. Our approach accurately models crystalline hydrogen, showing promise for complex materials research.

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Area of Science:

  • Computational Chemistry
  • Condensed Matter Physics
  • Materials Science

Background:

  • Accurate electronic structure calculations are crucial for understanding material properties.
  • Developing efficient embedding methods for periodic systems remains a challenge.
  • Self-Energy Embedding Theory (SEET) offers a promising route for accurate calculations.

Purpose of the Study:

  • To implement and validate a finite-temperature Self-Energy Embedding Theory (SEET) for periodic systems.
  • To provide a self-consistent embedding solution for a model periodic system.
  • To compare the results with established methods and discuss algorithmic details.

Main Methods:

  • Implementation of SEET for periodic systems.
  • Application to one-dimensional (1D) crystalline hydrogen.
  • Finite-temperature calculations.
  • Comparison with zero-temperature auxiliary quantum Monte Carlo data.

Main Results:

  • The finite-temperature periodic SEET implementation shows remarkable agreement with accurate auxiliary quantum Monte Carlo data.
  • The 1D crystalline hydrogen model effectively captures features relevant to complex real materials.
  • Detailed algorithmic steps for accurate and reproducible results are provided.

Conclusions:

  • The developed periodic SEET is a viable and accurate method for electronic structure calculations of periodic systems.
  • This work provides a foundation for applying SEET to more complex real materials.
  • The study highlights the importance of algorithmic details for achieving high accuracy.