Optimized Effective Potential for Quantum Electrodynamical Time-Dependent Density Functional Theory.
Optimized Effective Potential for Quantum Electrodynamical Time-Dependent Density Functional Theory.
复制标题
量子电动力学瞬态密度泛函理论的优化有效势。
DOI：
10.1103/physrevlett.115.093001
复制
发表时间：
2014
影响因子：
8.6
通讯作者：
Á. Rubio
中科院分区：
文献类型：
--
作者：
C. Pellegrini;Johannes Flick;I. Tokatly;H. Appel;Á. Rubio
我们提出了一个轨道交换相关泛函，用于含时密度泛函理论对多电子耦合腔光子系统的研究。导出了电子-光子优化有效势的时间非定域方程。在静态极限下，我们的OEP能量泛函退化为基态能量的兰姆位移。我们在Rabi模型中测试了新的近似。结果表明，OEP（i）定量地再现了从弱到深强耦合区的精确基态能量，（ii）准确地捕获了进入超强耦合区的动力学。目前的形式主义开辟了道路，相关的电子-光子系统的第一性原理描述，弥合电子结构方法和量子光学之间的差距真实的材料应用。
We propose an orbital exchange-correlation functional for applying time-dependent density functional theory to many-electron systems coupled to cavity photons. The time nonlocal equation for the electron-photon optimized effective potential (OEP) is derived. In the static limit our OEP energy functional reduces to the Lamb shift of the ground state energy. We test the new approximation in the Rabi model. It is shown that the OEP (i) reproduces quantitatively the exact ground-state energy from the weak to the deep strong coupling regime and (ii) accurately captures the dynamics entering the ultrastrong coupling regime. The present formalism opens the path to a first-principles description of correlated electron-photon systems, bridging the gap between electronic structure methods and quantum optics for real material applications.