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Surface Hopping with Fully Correlated Methods.

Ely G F de Miranda1, Rafael Souza Mattos2, Saikat Mukherjee3

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This summary is machine-generated.

Fully correlated electronic structure methods improve simulations of chemical reactions. However, computational costs limit their use, suggesting advancements in active space algorithms are needed for accurate nonadiabatic simulations.

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Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Theoretical Chemistry

Background:

  • Surface hopping simulations require accurate electronic structure methods.
  • Fully correlated methods (CASPT2, MRCI, L-PDFT, MRSF-TDDFT) show promise but face computational challenges.
  • Partially correlated methods (ADC(2), TDDFT) are computationally less demanding.

Purpose of the Study:

  • To assess the current status of fully correlated electronic structure methods in surface hopping simulations.
  • To analyze representative simulations of fulvene and pyrrole dynamics.
  • To identify limitations and suggest future directions for accurate nonadiabatic simulations.

Main Methods:

  • Surface hopping simulations.
  • Analysis of CASPT2, MRCI, L-PDFT, MRSF-TDDFT, ADC(2), and TDDFT methods.
  • Case studies using fulvene and pyrrole.

Main Results:

  • Fully correlated methods enhance descriptions of bond rearrangements and hot ground-state dynamics.
  • Partially correlated methods suffice for photophysical excited-state relaxation.
  • Active-space instabilities and potential-energy discontinuities remain persistent limitations.

Conclusions:

  • Advancements in generalized and large active space algorithms are crucial.
  • Improved methods will enhance the reliability and accessibility of high-accuracy nonadiabatic simulations.
  • Balancing accuracy and computational cost is key for practical applications.