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First-principles open quantum dynamics for solids based on density-matrix formalism.

Jacopo Simoni1, Gabriele Riva1, Yuan Ping1,2,3

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|November 6, 2025
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Summary
This summary is machine-generated.

This study presents a first-principles method to simulate quantum many-body systems interacting with their environment. It accurately models electron-environment interactions and correlations for materials science applications.

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Area of Science:

  • Condensed Matter Physics
  • Quantum Information Science
  • Materials Science

Background:

  • Describing materials out of equilibrium is crucial for fields like spintronics and quantum technologies.
  • Quantum system dynamics are altered by environmental coupling, leading to relaxation and decoherence.
  • Accurate modeling requires accounting for electron-electron correlations beyond mean-field approximations.

Purpose of the Study:

  • To develop a first-principles methodology for simulating quantum many-body systems under non-equilibrium conditions.
  • To unify the treatment of electron-environment interactions and electron-electron correlations.
  • To provide a framework applicable to semiconductor spintronics, nonlinear optics, and quantum information science.

Main Methods:

  • Utilizes the evolution of the electronic density matrix to describe system dynamics.
  • Separates environmental effects into coherent (e.g., electromagnetic fields) and incoherent (e.g., vibrations) contributions.
  • Employs nonequilibrium Green's functions and the generalized Kadanoff-Baym ansatz for electron-electron interactions.

Main Results:

  • A unified first-principles approach is established for electron-environment and electron-electron interactions.
  • The methodology captures both coherent and incoherent environmental effects.
  • The derived non-Markovian equations simplify to the Lindblad quantum master equation in the Markovian limit.

Conclusions:

  • The developed method provides a robust framework for studying non-equilibrium quantum many-body dynamics.
  • It enables accurate theoretical descriptions of complex materials relevant to advanced technologies.
  • The approach bridges the gap between fundamental quantum mechanics and practical materials applications.