Which Algorithm Best Propagates the Meyer–Miller–Stock–Thoss Mapping Hamiltonian for Non-Adiabatic Dynamics?

A common strategy to simulate mixed quantum-classical dynamics is by propagating classical trajectories with mapping variables, often using the Meyer–Miller–Stock–Thoss (MMST) Hamiltonian or the related spin-mapping approach. When mapping the quantum subsystem, the coupled dynamics reduce to a set o...

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Veröffentlicht in:	Journal of chemical theory and computation 2023-09, Vol.19 (18), p.6109-6125
Hauptverfasser:	Cook, Lauren E., Runeson, Johan E., Richardson, Jeremy O., Hele, Timothy J. H.
Format:	Artikel
Sprache:	eng
Schlagworte:	Accuracy Algorithms Approximation Computational efficiency Computing costs Correlation Dynamics Eigenvalues Equations of motion Hamiltonian functions Liouville theorem Mapping Subsystems
Online-Zugang:	Volltext
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