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Shortly after de Broglie published his ideas that the electron in a hydrogen atom could be better thought of as being a circular standing wave instead of a particle moving in quantized circular orbits, Erwin Schrödinger extended de Broglie’s work by deriving what is now known as the Schrödinger equation. When Schrödinger applied his equation to hydrogen-like atoms, he was able to reproduce Bohr’s expression for the energy and, thus, the Rydberg formula governing hydrogen spectra. Schrödinger...
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Scalable Quantum Integrated Circuits on Superconducting Two-Dimensional Electron Gas Platform
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Quantum-classical description of environmental effects on electronic dynamics at conical intersections.

Aaron Kelly1, Raymond Kapral

  • 1Department of Chemistry, Chemical Physics Theory Group, University of Toronto, Toronto, ON M5S 3H6, Canada. akelly@chem.utoronto.ca

The Journal of Chemical Physics
|September 7, 2010
PubMed
Summary

Quantum-classical Liouville theory reveals how environments impact quantum dynamics at conical intersections. Environmental frequencies can enhance or suppress population transfer and cause decoherence.

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Area of Science:

  • * Theoretical chemistry
  • * Quantum dynamics
  • * Spectroscopy

Background:

  • * Conical intersections are crucial in photochemistry and photophysics.
  • * Understanding environmental effects on quantum dynamics is essential for accurate simulations.
  • * Quantum-classical Liouville theory (QCL) offers a framework for studying these dynamics.

Purpose of the Study:

  • * To investigate quantum dynamical effects on electronic population transfer and coherence.
  • * To study the influence of a partitioned environment (immediate environment and bath) on quantum subsystems.
  • * To test the QCL dynamical scheme for future molecular dynamics simulations.

Main Methods:

  • * Simulation of system dynamics using Quantum-classical Liouville theory (QCL).
  • * Partitioning the environment into an immediate environment (e.g., molecular vibrations) and a bath.
  • * Analyzing the impact of varying characteristic frequencies of the environment and bath.

Main Results:

  • * Population transfer is sensitive to the relative frequencies of the immediate environment and bath.
  • * High bath frequencies relative to molecular vibrations lead to electronic decoherence and loss of geometric phase effects.
  • * Higher-dimensional conical intersection dynamics show significant sensitivity to environmental coupling.
  • * Coupling a single collective solvent coordinate directly to the electronic subsystem strongly affects population dynamics.

Conclusions:

  • * Environmental coupling significantly influences quantum dynamics at conical intersections.
  • * The QCL scheme is validated as a robust method for simulating complex condensed-phase environments.
  • * Results provide insights into controlling and predicting photochemical processes.