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Ab initio quantum embedding at finite temperature with density matrix embedding theory.

Laurence W Giordano1, Y Stanley Tan1, Zhi-Hao Cui2

  • 1Department of Chemistry and Chemical Biology, Rutgers University, Piscataway, New Jersey 08854, USA.

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|April 15, 2026
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Summary
This summary is machine-generated.

We developed a finite-temperature extension of density matrix embedding theory (FT-DMET) for crystals. This method accurately models finite-temperature phases, revealing unique behaviors in 1D and 2D systems.

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Area of Science:

  • Condensed matter physics
  • Quantum chemistry
  • Computational materials science

Background:

  • Density matrix embedding theory (DMET) is a powerful tool for studying strongly correlated quantum systems.
  • Extending DMET to finite temperatures is crucial for understanding realistic materials and their phase transitions.
  • Existing methods often face computational challenges for complex crystalline systems.

Purpose of the Study:

  • To develop a practical and computationally efficient finite-temperature extension of DMET (FT-DMET) for crystalline solids.
  • To establish a framework for solving the embedding problem and achieving self-consistency at finite temperatures.
  • To investigate the finite-temperature phases and emergent phenomena in simplified crystalline models.

Main Methods:

  • Developed a framework for constructing extended bath orbitals and solving the embedding problem within FT-DMET.
  • Implemented strategies for computational cost reduction: mutual-information-guided bath truncation and controlled thermal electron number treatment.
  • Utilized low-temperature impurity solvers and one-shot FT-DMET for efficiency in specific temperature regimes.

Main Results:

  • Successfully applied the FT-DMET approach to periodic hydrogen chains (1D) and square lattices (2D).
  • Characterized the finite-temperature phases of these model systems.
  • Observed a Pomeranchuk-like effect in the 1D hydrogen chains.
  • Found enhanced stability of long-range order in the 2D square lattices.

Conclusions:

  • The developed FT-DMET provides a viable method for studying finite-temperature properties of crystalline materials.
  • The observed phenomena highlight the importance of temperature effects on electronic phases and order in low-dimensional systems.
  • This work paves the way for more accurate theoretical investigations of complex materials at finite temperatures.