Coupled-Trajectory Mixed Quantum-Classical Algorithm: A Deconstruction
Coupled-Trajectory Mixed Quantum-Classical Algorithm: A Deconstruction
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DOI：
10.1021/acs.jctc.8b00449
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发表时间：
2018-09-01
影响因子：
5.5
通讯作者：
Maitra, Neepa T.
中科院分区：
文献类型：
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作者：
Gossel, Graeme H.;Agostini, Federica;Maitra, Neepa T.
我们分析了最近从精确因式分解方程[Min，Agostini，Gross，PRL 115，073001（2015）]导出的混合量子经典算法，以显示算法中不同项在引起退相干和波包分支中的作用。该算法的结构的Escherfest方程加上一个“耦合轨道”的电子和核方程，我们分析了这些方程中的不同的非绝热项所发挥的相对作用，包括它们是如何在实践中计算。特别是，我们表明，虽然在电子方程中的耦合轨道项是必不可少的，在产生准确的动力学，在核方程有一个小得多的影响。从电子方程中提取了退相干时间，并与增广最少开关表面跳跃的退相干时间进行了比较。我们重新审视一系列非绝热塔利模型系统来说明我们的分析。
We analyze a mixed quantum-classical algorithm recently derived from the exact factorization equations [Min, Agostini, Gross, PRL 115, 073001 (2015)] to show the role of the different terms in the algorithm in bringing about decoherence and wavepacket branching. The algorithm has the structure of Ehrenfest equations plus a "coupled-trajectory" term for both the electronic and nuclear equations, and we analyze the relative roles played by the different nonadiabatic terms in these equations, including how they are computed in practice. In particular, we show that while the coupled-trajectory term in the electronic equation is essential in yielding accurate dynamics, that in the nuclear equation has a much smaller effect. A decoherence time is extracted from the electronic equations and compared with that of augmented fewest-switches surface-hopping. We revisit a series of nonadiabatic Tully model systems to illustrate our analysis.