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Surface Hopping Dynamics with DFT Excited States.

Mario Barbatti1, Rachel Crespo-Otero

  • 1Max-Planck-Institut für Kohlenforschung, Kaiser-Wilhelm-Platz 1, 45470, Mülheim an der Ruhr, Germany, barbatti@kofo.mpg.de.

Topics in Current Chemistry
|February 25, 2015
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Summary
This summary is machine-generated.

Surface hopping based on density functional theory (SH/DFT) simulations advance the study of electronically-excited states. This review covers SH/DFT methods, applications, and limitations for diverse scientific fields.

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Area of Science:

  • Computational chemistry and physics
  • Quantum mechanics and spectroscopy
  • Materials science and molecular biology

Background:

  • Nonadiabatic dynamics simulations of electronically-excited states are crucial for understanding chemical and physical processes.
  • Existing methods face growing computational demands, necessitating advanced techniques.
  • Surface hopping based on density functional theory (SH/DFT) has emerged as a significant advancement.

Purpose of the Study:

  • To review the surface hopping approach in the context of density functional theory (DFT).
  • To discuss methods for computing excited states using DFT.
  • To critically assess the shortcomings and survey diverse applications of SH/DFT.

Main Methods:

  • Review of surface hopping algorithms.
  • Discussion of DFT-based excited-state computation methods.
  • Analysis of the integration and implementation of SH/DFT.

Main Results:

  • The review provides a comprehensive overview of SH/DFT methodologies.
  • It highlights the strengths and weaknesses of current approaches.
  • Case studies demonstrate the broad applicability of SH/DFT.

Conclusions:

  • SH/DFT offers a powerful framework for simulating nonadiabatic dynamics.
  • Further development is needed to address existing limitations.
  • The methodology has significant implications across multiple scientific disciplines.