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Extending the density functional embedding theory to finite temperature and an efficient iterative method for solving

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  • 1Department of Scientific Computing, Florida State University, Tallahassee, Florida 32306-4120, USA.

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Density functional embedding theory (DFET) challenges, including embedding potential non-uniqueness and numerical difficulties, are addressed by extending DFET to finite temperatures and introducing an efficient solver. This enables accurate simulations for complex materials problems like heterogeneous catalysis.

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Area of Science:

  • Computational Chemistry
  • Materials Science
  • Quantum Mechanics

Background:

  • Density Functional Embedding Theory (DFET) relies on the embedding potential.
  • Existing methods face challenges with embedding potential non-uniqueness and numerical stability, particularly for spin-polarized systems.

Purpose of the Study:

  • To resolve the non-uniqueness of the embedding potential in DFET.
  • To develop an efficient and robust numerical solver for the embedding potential, especially for spin-polarized systems.

Main Methods:

  • Extension of DFET to finite temperatures (T > 0) to ensure embedding potential uniqueness.
  • Development of an iterative solver for the embedding potential, incorporating relaxation of magnetic moments and equilibration of chemical potentials.
  • Application to a periodic system: iron body-centered cubic (110) surface.

Main Results:

  • The embedding potential is proven to be strictly unique at finite temperatures (T > 0).
  • The developed iterative solver is robust and efficient, yielding high-quality spin-polarized embedding potentials for various systems.
  • Successful demonstration on an iron surface relevant to heterogeneous catalysis.

Conclusions:

  • Finite-temperature DFET ensures embedding potential uniqueness.
  • The new solver significantly improves the efficiency and accuracy of embedding simulations for challenging materials.
  • This work facilitates accurate modeling of heterogeneous catalysis and complex spin configurations in electronic materials.