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Excited-state forces within a first-principles Green's function formalism.

Sohrab Ismail-Beigi1, Steven G Louie

  • 1Department of Physics, University of California, Berkeley, California 94720, USA.

Physical Review Letters
|March 14, 2003
PubMed
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We developed a new computational method to calculate forces for excited electronic states. This advance enables studying molecular dynamics and photoluminescence in excited molecules like CO2 and ammonia.

Area of Science:

  • Computational Chemistry
  • Quantum Mechanics
  • Materials Science

Background:

  • Calculating forces for optically excited electronic states is computationally challenging.
  • Understanding excited-state dynamics is crucial for photochemistry and photophysics.

Purpose of the Study:

  • To develop a new first-principles formalism for calculating forces in optically excited electronic states.
  • To enable efficient computation of excited-state energy gradients for studying molecular dynamics and photoluminescence.

Main Methods:

  • Utilizing the interacting Green's function approach combined with the GW Bethe-Salpeter-equation (GW-BSE) method.
  • Implementing a formalism for calculating gradients of the excited-state Born-Oppenheimer energy.

Main Results:

Related Experiment Videos

  • The new formalism allows for efficient computation of excited-state forces.
  • Accurate prediction of excitation energies and photoinduced structural deformations for CO2 and ammonia.
  • Demonstrated capability for studying relaxation and molecular dynamics of excited states.

Conclusions:

  • The developed method provides a powerful tool for investigating excited-state phenomena.
  • This approach opens new avenues for studying photochemistry, photophysics, and materials under optical excitation.