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The Quantum-Mechanical Model of an Atom02:45

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Revealing electronic open quantum systems with subsystem TDDFT.

Alisa Krishtal1, Michele Pavanello1

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Summary
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We introduce a novel density partitioning method for simulating open quantum systems (OQSs) using subsystem Density Functional Theory (DFT). This approach accurately captures non-Markovian electronic system-bath interactions crucial for chemical applications.

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Area of Science:

  • Quantum Chemistry
  • Computational Physics
  • Theoretical Chemistry

Background:

  • Open quantum systems (OQSs) are essential for realistic simulations.
  • Current methods often use density matrix partitioning and ad-hoc system-bath interactions.
  • Density Functional Theory (DFT) is a key tool for OQS research.

Purpose of the Study:

  • To develop a novel theoretical framework for OQSs based on electron density partitioning.
  • To analyze system-bath interactions using subsystem DFT.
  • To demonstrate the importance of non-Markovian dynamics in electronic transport.

Main Methods:

  • Subsystem DFT and its time-dependent extension.
  • Electron density partitioning for OQS analysis.
  • Numerical simulations on molecular dimer and solvated excimer systems.

Main Results:

  • A new method for isolating and analyzing system-bath coupling terms.
  • Demonstration of non-Markovian dynamics in electronic system-bath interactions.
  • Characterization of superexchange transport as a non-Markovian interaction.

Conclusions:

  • Electron density partitioning offers a robust approach to OQS simulations.
  • Non-Markovian dynamics are critical for understanding electronic transport mechanisms.
  • Real-time subsystem time-dependent DFT fully characterizes these interactions.