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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Control in a dissipative environment: The example of a cope rearrangement
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Control in a dissipative environment: The example of a cope rearrangement

机译：耗散环境中的控制：应对应对的例子

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摘要

In this work, we present optimal control calculations in a dissipative environment. To this end, the auxiliary density matrix method describing the dissipative quantum dynamics is combined with optimal control theory. The resulting approach, which is nonperturbative in the laser-system interaction, is applied to model the control of Cope's isomerization of the methyl-cyclopentadienylcarboxylate dimer, described as the motion along a one-dimensional reaction path. The construction of the reaction path model as well as the dipole moments required for the laser interaction are obtained from DFT quantum chemistry calculations. As a main result, we show that the proposed methodology, which includes the environment at the design stage of the control, leads to control fields which can react on dissipative effects during the dynamics and lead to an increased control objective, as compared to control fields obtained without dissipation. The chosen example is analyzed in detail, and the physical mechanisms of the control under dissipation are elucidated.
机译：在这项工作中，我们提出了在耗散环境中的最优控制计算。为此，将描述耗散量子动力学的辅助密度矩阵方法与最优控制理论相结合。所产生的方法在激光系统的相互作用中是无扰动的，可用于对Cope甲基-环戊二烯基羧酸酯二聚物的异构化控制进行建模，该控制被描述为沿一维反应路径的运动。反应路径模型的构建以及激光相互作用所需的偶极矩可从DFT量子化学计算获得。作为主要结果，我们表明，与控制域相比，所提出的方法（包括控件设计阶段的环境）导致控制域可以在动力学过程中对耗散效应做出反应并导致控制目标增加获得无耗散。对所选示例进行了详细分析，并阐明了耗散条件下控件的物理机制。

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