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.
Assessment of long-range-corrected exchange-correlation kernels for solids: accurate exciton binding energies via an empirically scaled Bootstrap kernel
Wigner-Seitz truncated TDDFT approach for the calculation of exciton binding energies in solids
Centro de Física de Materiales - Materials Physics Center (CFM-MPC)（材料物理中心）；Donostia International Physics Center (DIPC)（多诺西亚国际物理中心）；EHU Quantum Center, Universidad del País Vasco/Euskal Herriko Unibertsitatea UPV/EHU（巴斯克大学量子中心）
Poisoning of magnetism in silicon doped with Re, caused by a charge transfer from interstitials to substitutionals, by means of the self-interaction corrected density-functional approach
