论文标题

实时的实时方法,用于量子 - 电力学时间相关密度理论

Real-Space, Real-Time Approach to Quantum-Electrodynamical Time-Dependent Density Functional Theory

论文作者

Malave, Justin, Ahrens, Alexander, Pitagora, Daniel, Covington, Cody, Varga, Kálmán

论文摘要

量子 - 电动力学时间依赖性密度函数理论(QED-TDDFT)方程是通过在Fock空间和真实空间网格的张量产物上传播波函数的时间来求解的。分子在腔中的应用显示该方法的准确性。例子包括能量的耦合强度和光频率依赖性,波函数,光吸收光谱以及腔中的Rabi分裂幅度,以及对空腔中高谐波产生的描述。

The Quantum-Electrodynamical Time-Dependent Density Functional Theory (QED-TDDFT) equations are solved by time propagating the wave function on a tensor product of a Fock-space and real-space grid. Applications for molecules in cavities show the accuracy of the approach. Examples include the coupling strength and light frequency dependence of the energies, wave functions, optical absorption spectra, and Rabi splitting magnitudes in cavities, as well as a description of high harmonic generation in cavities.

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