Dephasing in a Molecular Junction Viewed from a Time-Dependent and a Time-Independent Perspective
Dephasing in a Molecular Junction Viewed from a Time-Dependent and a Time-Independent Perspective
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DOI：
10.1021/acs.jpcc.9b00955
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发表时间：
2019-03
期刊：
影响因子：
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通讯作者：
H. Rahman;Patrick Karasch;D. Ryndyk;T. Frauenheim;U. Kleinekathöfer
中科院分区：
文献类型：
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作者：
H. Rahman;Patrick Karasch;D. Ryndyk;T. Frauenheim;U. Kleinekathöfer
通过分子结的电流可以用多种方法用数值来确定。这些方法中的一些，如Landauer计划是唯一有效的相干传输和稳态制度，而其他计划是能够处理随时间变化的电子电流在分子结受到波动的环境。在与时间无关的形式主义中，热环境的影响可以以几种方式引入。在这里，我们专注于振动退相模型内的绿色函数的方法。与时间相关的非平衡绿色的功能（TD-NEGF）的方法，其中热环境的影响体现在波动的网站能量与时间无关的计划。结果表明，TD-NEGF方法的时间平均结果与电子振动模型的时间平均结果吻合得很好。这种数值比较有助于我们更好地理解这些不同的纯退相方案之间的联系，这些方案都具有优势和特定的优点。
The current through a molecular junction can be determined numerically in a multitude of ways. Some of these methods like the Landauer scheme are only valid for coherent transport and the steady state regime while other schemes are able to treat time-dependent electronic currents across molecular junctions subject to fluctuating environments. In time-independent formalisms, the effect of thermal environments can be introduced in several ways. Here we focus on the vibronic dephasing model within a Green’s function approach. This time-independent scheme is contrasted with the time-dependent nonequilibrium Green’s function (TD-NEGF) approach in which the effect of the thermal environment manifests itself in fluctuating site energies. It is found that the time-averaged results of the TD-NEGF approach agree excellently with those from the vibronic model. This numerical comparison helps us to better understand the connection between these different pure dephasing schemes, which both have advantages and specific...