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Iterative quantum-classical path integral with dynamically consistent state hopping
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DOI：10.1063/1.4939950.png)
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摘要
En 中文
We investigate the convergence of iterative quantum-classical path integral calculations in sluggish environments strongly coupled to a quantum system. The number of classical trajectories, thus the computational cost, grows rapidly (exponentially, unless filtering techniques are employed) with the memory length included in the calculation. We argue that the choice of the (single) trajectory branch during the time preceding the memory interval can significantly affect the memory length required for convergence. At short times, the trajectory branch associated with the reactant state improves convergence by eliminating spurious memory. We also introduce an instantaneous population-based probabilistic scheme which introduces state-to-state hops in the retained prememory trajectory branch, and which is designed to choose primarily the trajectory branch associated with the reactant at early times, but to favor the product state more as the reaction progresses to completion. Test calculations show that the dynamically consistent state hopping scheme leads to accelerated convergence and a dramatic reduction of computational effort. (C) 2016 AIP Publishing LLC.
Keyword:
REDUCED DENSITY-MATRICES
DISSIPATIVE SYSTEMS
MOLECULAR-DYNAMICS
CONDENSED-PHASE
TENSOR PROPAGATOR
LONG-TIME
NONADIABATIC DYNAMICS
INFLUENCE FUNCTIONALS
SEMICLASSICAL THEORY
MEMORY
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期刊
IF:
3.1
论文数:
7.2W
被引数:
23.2W
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