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Quantum cutting using organic molecules

机译：使用有机分子的量子切割

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摘要

A methodology is presented in which a combination of quantum electrodynamics, time-dependent perturbation theory, and computational electronic structure analysis allow the prospect for organic quantum cutting to be quantitatively examined from first principles. The internal quantum yield of quantum cutting is ultimately expressed in terms of rate equations that account for all relevant processes. These are populated with excited state properties found using time-dependent density functional theory and configuration interaction methods. The rate equations are incorporated into an optimization routine in which the quantum yield is maximized by changing the spacing and orientation of the molecules. Adapting design criteria first developed for energy pooling, a system of squarylium dye III and fluorene was identified as being capable of carrying out meaningful quantum cutting. With relative position and orientation optimized, the internal quantum yield of this test system is predicted to be 1.2. In the absence of non-radiative decay, the internal yield is predicted to be 1.9.
机译：提出了一种方法，其中量子电动动力学，时间依赖性扰动理论和计算电子结构分析的组合允许从第一原理定量检查有机量子切割的前景。在占所有相关过程的速率方程方面最终表达了量子切割的内部量子产率。这些填充了使用时间相关的密度泛函理论和配置交互方法的激励状态属性。速率方程掺入优化常规中，其中通过改变分子的间隔和取向来最大化量子产率。适应设计标准首先开发用于能量池，鉴定了一种鳞状染料III和芴系的系统，可以进行有意义的量子切割。利用相对位置和取向优化，预计该测试系统的内部量子产量是1.2。在没有非辐射衰变的情况下，预计内产量为1.9。

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