Photoexcitation in Solids: First‐Principles Quantum Simulations by Real‐Time TDDFT (Adv. Theory Simul. 8/2018)

Abstract

Real-Time TDDFT Solid-state materials can exhibit highly nonlinear electronic and optical behaviors under laser excitation. However, a unified theoretical framework has not been established to explain the underlying mechanisms. In article number 1800055, Sheng Meng and co-workers develop an efficient real-time time-dependent density functional theory (TDDFT) approach for accurate simulations of excited state dynamics in solids. The photoexcitation process of the generation of hot electron-hole pairs under laser pulse illumination in a layered solid is shown schematically.