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Nonadiabatic Dynamics with Exact Factorization: Implementation and Assessment.

Daeho Han1, Alexey V Akimov1

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|June 5, 2024
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This summary is machine-generated.

New computational methods for nonadiabatic dynamics, including exact factorization surface hopping (SHXF) and mixed quantum-classical dynamics (MQCXF), show improved accuracy over traditional schemes. Branching corrections and time-dependent Gaussian widths enhance performance, particularly for energy conservation.

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Area of Science:

  • Computational chemistry
  • Quantum dynamics
  • Theoretical chemistry

Background:

  • Accurate simulation of nonadiabatic dynamics is crucial for understanding excited-state processes in molecules.
  • Existing methods like surface hopping and Ehrenfest dynamics have limitations in describing quantum coherences and energy conservation.

Purpose of the Study:

  • To implement and evaluate novel independent-trajectory mixed-quantum-classical (ITMQC) nonadiabatic dynamics methods based on exact factorization (XF) within the Libra software package.
  • To compare the performance of these new XF-based methods against traditional surface hopping and mean-field approaches.

Main Methods:

  • Implementation of exact factorization surface hopping (SHXF), mixed quantum-classical dynamics (MQCXF), and mean-field (MFXF) methods.
  • Comparative performance analysis using a suite of 1D model Hamiltonians.
  • Investigation of the impact of branching corrections and time-dependent Gaussian width approximations on accuracy and energy conservation.

Main Results:

  • The SHXF and MQCXF methods demonstrate superior accuracy compared to fewest-switches surface hopping (FSSH), branching-corrected surface hopping (BCSH), simplified decay of mixing (SDM), and conventional Ehrenfest (MF) methods.
  • BCSH occasionally shows better coherence description than XF methods.
  • MFXF methods do not conserve total energy and are not recommended.
  • Branching corrections are vital for XF methods' accuracy in populations and coherences, though they can degrade energy conservation in MQCXF.
  • Time-dependent Gaussian width approximations, especially Subotnik's parameter-free scheme, improve energy conservation in MQCXF.

Conclusions:

  • Exact factorization-based ITMQC methods offer a significant advancement for simulating nonadiabatic and excited-state dynamics.
  • Careful consideration of branching corrections and Gaussian width approximations is necessary for optimizing accuracy and energy conservation in these advanced methods.