Bethe-Salpeter方程在等离子体激元极点近似下的动力学修正
Dynamical Correction to the Bethe-Salpeter Equation Beyond the Plasmon-Pole Approximation
摘要：
Bethe-Salpeter方程（BSE）是计算分子系统光学激发能的一种有效方法。类似于含时密度泛函理论的无处不在的绝热近似，静态近似，其取代了动态（即，频率相关）内核的静态限制，通常在大多数实现的BSE形式主义。在这里，超越静态近似，我们计算的动态校正的电子-空穴屏蔽的分子激发能由于重整化的一阶微扰校正的静态BSE激发能。目前的动力学修正超越了等离子体极近似的库仑相互作用的动力学屏蔽内的随机相位近似精确计算。我们的计算基准对高级别（耦合簇）计算，允许评估单重态和三重态光学跃迁的动态校正带来的明显改善。
英文摘要：
The Bethe-Salpeter equation (BSE) formalism is a computationally affordable method for the calculation of accurate optical excitation energies in molecular systems. Similar to the ubiquitous adiabatic approximation of time-dependent density-functional theory, the static approximation, which substitutes a dynamical (i.e., frequency-dependent) kernel by its static limit, is usually enforced in most implementations of the BSE formalism. Here, going beyond the static approximation, we compute the dynamical correction of the electron-hole screening for molecular excitation energies thanks to a renormalized first-order perturbative correction to the static BSE excitation energies. The present dynamical correction goes beyond the plasmon-pole approximation as the dynamical screening of the Coulomb interaction is computed exactly within the random-phase approximation. Our calculations are benchmarked against high-level (coupled-cluster) calculations, allowing to assess the clear improvement brought by the dynamical correction for both singlet and triplet optical transitions.
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