论文标题
固体中远程校正后的核和范围分离杂种的比较
Comparison of long-range corrected kernels and range-separated hybrids for excitons in solids
论文作者
论文摘要
描述激子的最准确的理论方法是GW近似（GW-BSE）中Bethe-Salpeter方程的解。但是，由于其计算成本，时间依赖性密度功能理论（TDDFT）已成为GW-BSE的替代方法，以描述固体中的激子。如今，描述TDDFT中固体光谱的最有效策略是在GW或经过剪刀校正的能量之上使用远程校正的交换相关核。近年来，在时间依赖性的广义Kohn-Sham密度功能理论（TDGKSDFT）的框架内开始开发基于范围分离杂种功能的不同策略。在这里，我们将远程校正内核的性能与范围分离的混合功能进行比较，以描述固体中的激子。该比较的目的是加重使用范围分离的混合功能的利弊，从而为这些功能的理论发展提供了新的观点。我们说明了固态激子代表SI和LIF的比较。
The most accurate theoretical method to describe excitons is the solution of the Bethe-Salpeter equation in the GW approximation (GW-BSE). However, because of its computation cost, time-dependent density functional theory (TDDFT) is becoming the alternative approach to GW-BSE to describe excitons in solids. Nowadays, the most efficient strategy to describe optical spectra of solids in TDDFT is to use long-range corrected exchange-correlation kernels on top of GW or scissor-corrected energies. In recent years, a different strategy based on range-separated hybrid functionals started to be developed in the framework of time-dependent generalised Kohn-Sham density functional theory (TDGKSDFT). Here, we compare the performance of long-range corrected kernels with range-separated hybrid functionals for the description of excitons in solids. This comparison has the purpose to weight the pros and cons of using range-separated hybrid functionals, giving new perspectives for theoretical developments of these functionals. We illustrate the comparison for the case of Si and LiF, representative of solid state excitons.
