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Related Experiment Videos

Migration of holes: numerical algorithms and implementation.

J Breidbach1, L S Cederbaum

  • 1Theoretische Chemie, Physikalisch-Chemisches Institut, Universität Heidelberg, Im Neuenheimer Feld 229, D-69120 Heidelberg, Germany. joerg.breidbach@pci.uni-heidelberg.de

The Journal of Chemical Physics
|January 26, 2007
PubMed
Summary
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Charge migration, driven by many-electron effects, can occur in systems after ionization. This ultrafast phenomenon was studied using ab initio calculations and theoretical models.

Area of Science:

  • Computational physics
  • Quantum chemistry
  • Many-body theory

Background:

  • Ionization can create electron holes in systems.
  • Electron holes can move through a system due to electron interactions.

Purpose of the Study:

  • To describe the theory and numerical methods for charge migration.
  • To present ab initio calculations of charge migration in realistic systems.
  • To identify and interpret the mechanisms driving charge migration.

Main Methods:

  • Implementation of charge migration theory.
  • Development of numerical algorithms for simulation.
  • Ab initio calculations for realistic systems.
  • Theoretical modeling for mechanism interpretation.

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Main Results:

  • Charge migration can be driven solely by many-electron effects.
  • Ultrafast charge migration was observed in all studied cases.
  • Mechanisms of charge migration were identified and interpreted.

Conclusions:

  • Many-electron effects are key drivers of charge migration.
  • Charge migration is an ultrafast process in the studied systems.
  • Theoretical models successfully explain observed migration phenomena.