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Energy-Conserving Surface Hopping for Auger Processes.

Shriya Gumber1, Oleg V Prezhdo1,2

  • 1Department of Chemistry, University of Southern California, Los Angeles, California 90089, United States.

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This study introduces a new nonadiabatic molecular dynamics method to accurately model Auger processes in nanoscale materials. The approach correctly conserves energy during transitions, improving simulations of charge-carrier dynamics.

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Area of Science:

  • Computational chemistry
  • Materials science
  • Quantum mechanics

Background:

  • Auger processes are common in nanoscale materials due to quantum confinement.
  • Existing nonadiabatic molecular dynamics methods struggle with energy conservation during Auger transitions.

Purpose of the Study:

  • Develop a nonadiabatic molecular dynamics methodology to accurately model Auger processes.
  • Differentiate energy redistribution for nonadiabatic and Coulomb-driven transitions.
  • Ensure accurate total energy conservation at each transition.

Main Methods:

  • Modified nonadiabatic molecular dynamics algorithms.
  • Surface hopping with distinct energy redistribution treatments for NA and Coulomb couplings.
  • Splitting systems into quantum (electrons) and classical (vibrations) subsystems.

Main Results:

  • Developed method correctly conserves total energy for both NA and Coulomb-driven hops.
  • Energy redistribution is confined to the quantum subsystem for Coulomb interactions.
  • Energy redistribution occurs between quantum and classical subsystems for NA interactions.
  • Simulations of CdSe quantum dots show excellent agreement with experimental Auger and phonon-driven processes.

Conclusions:

  • Accurate energy conservation is crucial for modeling charge-carrier dynamics.
  • The developed method provides a practical advance for studying nanoscale and condensed matter systems.
  • The approach can be integrated with existing surface-hopping methods.