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Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package

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Excited-State Molecular Dynamics Triggered by Light Pulses- Ab Initio Multiple Spawning vs Trajectory Surface

Benoit Mignolet¹, Basile F E Curchod²

¹Theoretical Physical Chemistry, UR MolSYS, B6c , University of Liège , B4000 Liège , Belgium.

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|April 3, 2019

Summary

Ab initio multiple spawning accurately simulates laser-molecule interactions and excited-state dynamics, outperforming trajectory surface hopping by properly describing electronic state couplings.

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Area of Science:

Quantum dynamics
Computational chemistry
Molecular physics

Background:

Trajectory surface hopping (TSH) and ab initio multiple spawning (AIMS) are key methods for simulating excited-state molecular dynamics.
TSH uses independent classical trajectories, while AIMS employs coupled basis functions.

Purpose of the Study:

To compare the performance of TSH and AIMS for simulating molecular dynamics under laser pulse interaction.
To evaluate their accuracy in describing electronic state population transfer.

Main Methods:

Numerical simulations of LiH molecule dynamics using TSH and AIMS.
In silico experiments involving explicit laser pulse interactions.
Comparison of method performance against numerically exact quantum dynamics.

Main Results:

TSH limitations, particularly its independent trajectory approximation, are exacerbated during photoexcitation.
AIMS, despite approximations, accurately describes phenomena TSH struggles with, even with decoherence corrections.
AIMS provides a qualitatively correct description of electronic state population transfer.

Conclusions:

Ab initio multiple spawning is superior to TSH for simulating excited-state dynamics involving laser interactions.
AIMS offers a more robust description of electronic state couplings and population transfer compared to TSH.