Low-cost alternatives to the Bethe-Salpeter equation: Towards simple hybrid functionals for excitonic effects in solids
Jiuyu Sun, Jinlong Yang, Carsten A. Ullrich
Abstract
This paper shows that the Bethe-Salpeter equation for optical excitations in solids can be considerably simplified without major loss of accuracy, leading to a significant computational speedup for complex materials such as perovskites. A new hybrid functional within time-dependent density-functional theory is proposed, which is well suited to describe excitonic effects in a broad range of semiconductors and insulators.
Topics & Concepts
Bethe–Salpeter equationSimple (philosophy)Hybrid functionalRange (aeronautics)SpeedupDensity functional theorySemiconductorExcitonPhysicsStatistical physicsQuantum mechanicsComputer scienceMaterials scienceParallel computingBound stateComposite materialPhilosophyEpistemologyPerovskite Materials and ApplicationsChalcogenide Semiconductor Thin FilmsAdvanced Condensed Matter Physics