Analog of Rabi oscillations in resonant electron-ion systems.
Analog of Rabi oscillations in resonant electron-ion systems.
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DOI：
10.1063/1.3589165
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发表时间：
2011-05
期刊：
影响因子：
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通讯作者：
L. Stella;R. Miranda;A. Horsfield;A. Fisher
中科院分区：
文献类型：
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作者：
L. Stella;R. Miranda;A. Horsfield;A. Fisher
用超快光谱技术在有机半导体中观察到的电子和离子动力学之间的量子相干是最近理论和计算研究的对象。为了模拟这种量子相干动力学，我们在以前的一篇文章中介绍了[L.Stella，M.Meister，A.J.Fisher，和A.P.Horsfield，J.Chem。太棒了。127,214104(2007年)]一种基于关联电子-离子动力学的改进计算方案。在这篇文章中，我们提供了几个离子自由度和多体电子态模型的推广方案。为了说明这种扩展的CEID的能力，我们研究了一个模型系统，该模型系统显示了Rabi振荡的电子-离子模拟。最后，我们讨论了扩展的CEID的收敛和标度性质以及它对更实际问题的适用性。
Quantum coherence between electron and ion dynamics, observed in organic semiconductors by means of ultrafast spectroscopy, is the object of recent theoretical and computational studies. To simulate this kind of quantum coherent dynamics, we have introduced in a previous article [L. Stella, M. Meister, A. J. Fisher, and A. P. Horsfield, J. Chem. Phys. 127, 214104 (2007)] an improved computational scheme based on Correlated Electron-Ion Dynamics (CEID). In this article, we provide a generalization of that scheme to model several ionic degrees of freedom and many-body electronic states. To illustrate the capability of this extended CEID, we study a model system which displays the electron-ion analog of the Rabi oscillations. Finally, we discuss convergence and scaling properties of the extended CEID along with its applicability to more realistic problems.