Nonadiabatic electron dynamics in time-dependent density functional theory at the cost of adiabatic local density approximation

摘要

We propose a computationally efficient approach to account for the nonadiabatic effects in time-dependent density functional theory (TDDFT) based on a representation of the frequency-dependent exchange-correlation kernel as a response of a set of damped oscillators. The requirements to computational resources needed to implement our approach do not differ from those of the standard real-time TDDFT in the adiabatic local density approximation. Thus, our result offers an exciting opportunity to take into account temporal nonlocality and memory effects in calculations with TDDFT in quantum chemistry and solid state physics for unprecedentedly low costs.