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Adaptive time steps in trajectory surface hopping simulations.

Lasse Spörkel1, Walter Thiel1

  • 1Max-Planck-Institut für Kohlenforschung, Kaiser-Wilhelm-Platz 1, 45470 Mülheim an der Ruhr, Germany.

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|May 23, 2016
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Summary
This summary is machine-generated.

Adaptive time steps in trajectory surface hopping (TSH) simulations significantly improve success rates for complex molecular models. This method enhances computational efficiency and robustness by focusing resources on critical regions.

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Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Molecular Dynamics

Background:

  • Trajectory surface hopping (TSH) simulations are crucial for studying excited-state dynamics.
  • Combining TSH with active-space multi-reference configuration interaction (MRCI) can lead to technical issues due to orbital mixing.

Purpose of the Study:

  • To introduce an adaptive time step protocol for TSH simulations to overcome technical challenges.
  • To enhance the robustness and efficiency of TSH simulations involving active-space CI methods.

Main Methods:

  • Developed and implemented an adaptive time step protocol for TSH simulations.
  • Tested the protocol on a GFP chromophore model (OHBI) and a molecular motor (F-NAIBP) using semiempirical MRCI potential energy surfaces.
  • Compared adaptive time step simulations with constant time step simulations.

Main Results:

  • Successfully increased the success rate of TSH simulations without technical failures from 53% to 95% for OHBI and 25% to 96% for F-NAIBP.
  • Maintained similar excited-state lifetimes for OHBI and slightly increased it for F-NAIBP.
  • Observed minimal change in the quantum efficiency for internal rotation in F-NAIBP.

Conclusions:

  • Adaptive time steps are highly recommended for TSH simulations with active-space CI methods.
  • This approach effectively avoids technical problems, improves simulation efficiency and robustness, and enables better sampling.
  • The protocol is easy to implement and computationally efficient, increasing effort only in critical regions.