Commutator Matrix in Phase Space Mapping Models for Nonadiabatic Quantum Dynamics

Abstract

We show that a novel, general phase space mapping Hamiltonian for nonadiabatic systems, which is reminiscent of the renowned Meyer-Miller mapping Hamiltonian, involves a commutator variable matrix rather than the conventional zero-point-energy parameter. In the exact mapping formulation on constraint space for phase space approaches for nonadiabatic dynamics, the general mapping Hamiltonian with commutator variables can be employed to generate approximate trajectory-based dynamics. Various benchmark model tests, which range from gas phase to condensed phase systems, suggest that the overall performance of the general mapping Hamiltonian is better than that of the conventional Meyer-Miller Hamiltonian.

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• Nonadiabatic Field: A Conceptually Novel Approach for Nonadiabatic Quantum Molecular Dynamics
• A Novel Class of Phase Space Representations for the Exact Population Dynamics of Two-State Quantum Systems and the Relation to Triangle Window Functions
• Focused Sampling for Low-Cost and Accurate Ehrenfest Modeling of Cavity Quantum Electrodynamics
• Twin-Space Representation of Classical Mapping Model in the Constraint Phase Space Representation: Numerically Exact Approach to Open Quantum Systems
• Dissipative evolution of a two-level system through a geometry-based classical mapping
• Geometric Phase Effect in Thermodynamic Properties and in the Imaginary-Time Multi-Electronic-State Path Integral Formulation
• NQCDynamics.jl: A Julia Package for Nonadiabatic Quantum Classical Molecular Dynamics in the Condensed Phase