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Calculating nonlinear response functions for multidimensional electronic spectroscopy using dyadic non-Markovian

Lipeng Chen1, Doran I G Bennett2, Alexander Eisfeld1

  • 1Max Planck Institute for the Physics of Complex Systems, Nöthnitzer Str. 38, Dresden, Germany.

The Journal of Chemical Physics
|September 22, 2022
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Summary
This summary is machine-generated.

We developed a new method to simulate complex electronic spectra in molecular systems. This technique efficiently calculates two-dimensional electronic spectra for large molecular aggregates, improving computational accuracy.

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Area of Science:

  • Computational Chemistry
  • Quantum Dynamics
  • Spectroscopy

Background:

  • Simulating multidimensional electronic spectra is crucial for understanding molecular aggregates.
  • Coupling between electronic excitation and structured environments presents significant computational challenges.

Purpose of the Study:

  • To present a novel methodology for simulating multidimensional electronic spectra.
  • To address the complexity of electronic excitation coupled to structured environments in molecular aggregates.

Main Methods:

  • Utilizing the stochastic non-Markovian quantum state diffusion (NMQSD) method.
  • Employing perturbation theory for response functions.
  • Propagating the NMQSD equation in a doubled system Hilbert space with identical noise.

Main Results:

  • The proposed approach demonstrates fast convergence with respect to the number of stochastic trajectories.
  • The methodology is effective for simulating electronic spectra of molecular aggregates.

Conclusions:

  • This technique offers a promising approach for the numerical calculation of two-dimensional electronic spectra.
  • The method is particularly suitable for large molecular aggregates with complex environmental couplings.