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arXiv 1806.03043cond-mat.mes-hallphysics.atm-clusphysics.atom-phquant-ph
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超快电荷迁移过程中俄歇波包和衰变的实时动力学

Real-time dynamics of Auger wavepackets and decays in ultrafast charge migration processes

F. Covito, E. Perfetto, A. Rubio, G. Stefanucci

摘要:

俄歇衰变是一个相关的复合通道,在前几个飞秒的分子靶撞击阿秒XUV或软X射线脉冲。包括这种机制的时间依赖模拟电荷迁移过程是一项艰巨的任务,俄歇散射往往被完全忽略。在这项工作中,我们提出了一个先进的当前国家的最先进的提出一个实时的方法的基础上的非平衡格林函数适用于第一性原理计算的分子与几十个活跃的电子。为了证明该方法的准确性,我们报告的比较准确的网格模拟的一维系统。我们还预测了一个高度不对称的俄歇波包的轮廓,与一个长长的尾巴表现出涟漪时间间隔的俄歇能量的倒数。

英文摘要:

The Auger decay is a relevant recombination channel during the first few femtoseconds of molecular targets impinged by attosecond XUV or soft X-ray pulses. Including this mechanism in time--dependent simulations of charge--migration processes is a difficult task, and Auger scatterings are often ignored altogether. In this work we present an advance of the current state-of-the-art by putting forward a real--time approach based on nonequilibrium Green's functions suitable for first-principles calculations of molecules with tens of active electrons. To demonstrate the accuracy of the method we report comparisons against accurate grid simulations of one-dimensional systems. We also predict a highly asymmetric profile of the Auger wavepacket, with a long tail exhibiting ripples temporally spaced by the inverse of the Auger energy.

机构、总结、中文摘要均由AI分析而来,可能存在错误,请以论文正文为准。

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