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Trajectory-based nonadiabatic dynamics with time-dependent density functional theory.

Basile F E Curchod1, Ursula Rothlisberger, Ivano Tavernelli

  • 1Laboratory of Computational Chemistry and Biochemistry, Ecole Polytechnique Fédérale de Lausanne, 1015 Lausanne, Switzerland.

Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
|April 30, 2013
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Summary
This summary is machine-generated.

This review explores methods for understanding excited molecules, focusing on overcoming Born-Oppenheimer approximation failures and describing nuclear wavepacket dynamics using time-dependent density functional theory (TDDFT).

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Area of Science:

  • Theoretical Chemistry
  • Quantum Dynamics
  • Spectroscopy

Background:

  • Understanding electronically excited molecules is crucial for spectroscopy, molecular machines, and energy capture.
  • Key challenges include the breakdown of the Born-Oppenheimer approximation and accurate calculation of electronic properties.
  • Describing the dynamics of photoexcited nuclear wavepackets is essential.

Purpose of the Study:

  • To review current methods for describing the fate of electronically excited molecules.
  • To demonstrate the application of time-dependent density functional theory (TDDFT) for calculating necessary electronic properties.
  • To link trajectory-based dynamics with TDDFT for nonadiabatic processes.

Main Methods:

  • Derivation of Ehrenfest dynamics and nonadiabatic Bohmian dynamics.
  • Connection to Tully's trajectory surface hopping method.
  • Coupling of nonadiabatic schemes with TDDFT, emphasizing electronic structure properties.

Main Results:

  • Provides an overview of methods addressing Born-Oppenheimer approximation failures and nuclear wavepacket dynamics.
  • Details the use of TDDFT and its linear-response extension for obtaining accurate electronic properties.
  • Illustrates the integration of trajectory-based dynamics with TDDFT for complex photochemical systems.

Conclusions:

  • Current theoretical methods can effectively address challenges in describing excited-state molecular dynamics.
  • TDDFT offers a robust framework for calculating essential electronic properties in nonadiabatic processes.
  • The presented approaches facilitate a deeper understanding of photochemical reactions and energy transfer.