Time-dependent double-hybrid density functional methods are evaluated for the calculation of vertical singlet-singlet valence excitation energies of a wide variety of organic molecules. Beside the already published TD-B2-PLYP method, an analogous approach based on the recently published ground state B2GP-PLYP functional is presented for the first time. Double-hybrid functionals contain a hybrid...

A dynamic kinetic energy potential (DKEP) is developed for time-dependent orbital-free (TDOF) density function theory applications. This potential is constructed to affect only the dynamical (ω ≠ 0) response of an orbital-free electronic system. It aims at making the orbital-free simulation respond in the same way as that of a noninteracting homogenous electron gas (HEG), as required by a corre...

Abstract Laser ablation is often simulated by the two-temperature model in which electrons are assumed to be thermalized laser irradiation, while an explicit representation of interaction between laser-field and challenging but beneficial as being free from any adjustable parameters. Here, ab initio method based on time-dependent density functional theory (TDDFT) electron-ion dynamics under a f...

The modulation of intermolecular interactions upon aggregation induces changes in excited state properties organic molecules that can be detrimental for some optoelectronic applications but exploited others. time-dependent density functional theory (TDDFT) is a cost-effective approach to determining the exciton states molecular aggregates, and it has been shown provide reliable results when cou...

Photoionization cross-section and dynamic polarizabilities are important properties in areas such as optical refractivity and photoelectron spectra of free and adsorbed species. On the theoretical side, the main difficulty in determining the photoionization cross-section resides in the calculation of continuum wave functions. This can be done by explicit construction, which has the disadvantage...

Nonlinear photoionization of dielectrics and semiconductors is widely treated in the framework Keldysh theory whose validity limited to photon energies that are small compared band gap relatively low laser intensities. The time-dependent density functional (TDDFT) simulations, which free these limitations, enable one gain insight into nonequilibrium dynamics electronic structure. Here we apply ...

We report a computational study via time-dependent density-functional theory (TDDFT) methods of the photo-absorption spectrum an atomically precise monolayer-protected cluster (MPC), Ag24Au(DMBT)18 single negative anion, where DMBT is 2,4-dimethylbenzenethiolate ligand. The use efficient simulation algorithms, i.e., complex polarizability polTDDFT approach and hybrid-diagonal approximation, all...