束缚激子和连续激子的有效从头计算
Efficient ab initio calculations of bound and continuum excitons
摘要：
本文介绍了半导体和绝缘体吸收光谱的计算，比较了几种计算方法：（i）多体微扰理论中的两粒子Bethe-Salpeter方程，（ii）含时密度泛函理论，该理论使用了最近发展的由Bethe-Salpeter方程导出的核，（iii）密度泛函理论。（iii）一个计划，我们建议在目前的工作，并允许一个得到不同的无参数近似（ii）。我们表明，所有的方法再现了一系列的束缚激子在固体氩的间隙，以及连续激子在半导体。这甚至对于最简单的静态近似也是如此，这允许我们以某种方式重新表述方程，使得计算与原子数的缩放等于随机相位近似的缩放。
英文摘要：
We present calculations of the absorption spectrum of semiconductors and insulators comparing various approaches: (i) the two-particle Bethe-Salpeter equation of Many-Body Perturbation Theory; (ii) time-dependent density-functional theory using a recently developed kernel that was derived from the Bethe-Salpeter equation; (iii) a scheme that we propose in the present work and that allows one to derive different parameter-free approximations to (ii). We show that all methods reproduce the series of bound excitons in the gap of solid argon, as well as continuum excitons in semiconductors. This is even true for the simplest static approximation, which allows us to reformulate the equations in a way such that the scaling of the calculations with number of atoms equals the one of the Random Phase Approximation.
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