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Simulating Real-Time Molecular Electron Dynamics Efficiently Using the Time-Dependent Density Matrix Renormalization

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Area of Science:

  • Computational chemistry
  • Quantum dynamics

Background:

  • Simulating molecular real-time electron dynamics is computationally challenging compared to ground-state calculations.
  • The time-dependent density matrix renormalization group (TDDMRG) offers a balance between accuracy and computational cost for electron dynamics simulations.
  • Optimal selection of TDDMRG simulation parameters is crucial for reliable results, but guidelines are lacking.

Purpose of the Study:

  • To investigate the convergence behavior of key TDDMRG simulation parameters.
  • To develop a guideline for choosing TDDMRG parameters.
  • To propose an orbital selection method for optimizing dynamics simulations.

Main Methods:

  • Investigated convergence of time integrators, orbital choices, and matrix-product-state representations for complex-valued nonsinglet states in TDDMRG.
  • Developed a tailored orbital selection method to enhance dynamics simulation accuracy.
  • Applied TDDMRG to study charge migration ionization dynamics in furfural.

Main Results:

  • Established a guideline for selecting TDDMRG simulation parameters.
  • Demonstrated a rapid charge migration and ionization in furfural within a femtosecond.
  • Observed a σ to π character conversion in the ionized state of furfural.

Conclusions:

  • The developed guidelines improve the quality and efficiency of TDDMRG simulations.
  • TDDMRG is a powerful tool for studying ultrafast electron dynamics.
  • The study provides insights into charge migration mechanisms in molecules like furfural.