纳米材料中的激子-等离子体激元态：Tamm-Dancoff近似的破坏
Exciton-plasmon states in nanoscale materials: breakdown of the Tamm-Dancoff approximation
摘要：
在Tamm-Dancoff近似中，从头算方法将激子描述为仅在时间上向前传播的电子-空穴对的包。然而，我们表明，在纳米材料激子和等离子体杂交，创造激子-等离子体状态的电子空穴对振荡来回的时间。然后，以反式偶氮苯分子和碳纳米管为例，Tamm-Dancoff近似产生的误差与从头计算中声称的精度一样大。相反，我们提出了一个通用的和有效的方法，避免了Tamm-Dancoff近似，并正确地描述激子，等离子体激元和激子等离子体激元状态。
英文摘要：
Within the Tamm-Dancoff approximation ab initio approaches describe excitons as packets of electron-hole pairs propagating only forward in time. However, we show that in nanoscale materials excitons and plasmons hybridize, creating exciton--plasmon states where the electron-hole pairs oscillate back and forth in time. Then, as exemplified by the trans-azobenzene molecule and carbon nanotubes, the Tamm-Dancoff approximation yields errors as large as the accuracy claimed in ab initio calculations. Instead, we propose a general and efficient approach that avoids the Tamm--Dancoff approximation, and correctly describes excitons, plasmons and exciton-plasmon states.
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。
