Application of Real-time Time-dependent Density Functional Theory with the CVB3LYP Functional to Core Excitations

Abstract The CVB3LYP functional, which has been developed for evaluating both core and valence excitation energies with high accuracy, is applied to real-time time-dependent density functional theory (RT-TDDFT) calculations. The core excitation energies from the 1s orbitals of several second-row atoms obtained by RT-TDDFT with the CVB3LYP functional were demonstrated and compared with those of the frequency-domain TDDFT.