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Approximating quantum thermodynamic properties using DFT.

K Zawadzki1, A H Skelt2, I D'Amico2

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Summary
This summary is machine-generated.

This study introduces computationally cheap approximations for quantum thermodynamic properties in many-body systems. A hybrid approach significantly improves accuracy for quantum technology device calculations.

Keywords:
Hubbard chainsdensity functional theoryquantum thermodynamics

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Area of Science:

  • Quantum Thermodynamics
  • Computational Physics
  • Quantum Technology

Background:

  • Quantum technology device performance depends on understanding quantum thermodynamics.
  • Interactions in many-body systems complicate calculations, limiting scalability.

Purpose of the Study:

  • To explore and compare 'simple' and 'hybrid' approximations for average work and entropy variation.
  • To develop computationally inexpensive methods applicable to large quantum systems.

Main Methods:

  • Utilized static density functional theory concepts for approximations.
  • Systematically compared methods using driven one-dimensional Hubbard chains.
  • Investigated the impact of Kohn-Sham Hamiltonian approximations.

Main Results:

  • 'Simple' approximations benefit from accurate Kohn-Sham Hamiltonian estimates at low to medium temperatures.
  • A 'hybrid' approach offers substantial improvements, especially for initial and final states.
  • The hybrid method is efficient when driving Hamiltonians do not increase many-body effects.

Conclusions:

  • Developed and validated cost-effective approximations for quantum thermodynamic calculations.
  • Highlighted the advantage of hybrid methods for enhancing quantum device simulations.
  • The findings facilitate the application of quantum thermodynamics to larger, more complex systems.