Simulating the optical properties of CdSe clusters using the RT-TDDFT approach

Abstract

The structural and electronic properties of the CdSe nanoclusters, which have been intended to model quantum dots, have been examined by means of timedependent density functional (TDDFT) calculations. The optical spectra were first simulated using the standard linear response implementation of the TDDFT (LR-TDDFT) in a series of calculations performed using different basis sets and exchange--correlation functionals. In a second step, the real-time TDDFT implementation (RT-TDDFT) was used to simulate the optical absorption spectra of the CdSe nanoclusters, both naked and capped with ligands. In general, we found that the RT-TDDFT approach successfully reproduced the optical spectrum of CdSe clusters offering a good compromise to render both the optical and the geometrical properties of the CdSe clusters at lower computational costs. While for small systems, the standard TDDFT is better suited, for medium- to large-sized systems, the real-time TDDFT becomes competitive and more efficient.