Excitation Energies from Thermally-Assisted-Occupation Density Functional Theory: Theory and Computational Implementation

Shu-Hao Yeh, Aaditya Manjanath, Yuan-Chung Cheng +2

The time-dependent density functional theory (TDDFT) has been broadly used to investigate the excited-state properties of various molecular systems. However, the current TDDFT heav…