We propose a high-speed and accurate hybrid dynamic density functional theory for the computer simulations of the phase separation processes of polymer melts and blends. The proposed theory is a combination of the dynamic self-consistent field (SCF) theory and a time-dependent Ginzburg-Landau type theory with the random phase approximation (GRPA). The SCF theory is known to be accurate in evalu...

We examine the performance of the asymptotically corrected model potential scheme on the two lowest singlet excitation energies of acenes with different numbers of linearly fused benzene rings (up to 5), employing both the real-time time-dependent density functional theory and the frequency-domain formulation of linear-response time-dependent density functional theory. The results are compared ...

Optical properties of polar push–pull chromophore (diphenylpolyene with donor/acceptor terminal substituents) are studied using hybrid time-dependent density functional theory (TD-DFT). The optical transitions are thoroughly examined. This includes oneand two-photon absorption, and fluorescence, as a function of the underlying density functional, the basis set choice, and the solvent. Calculate...

An approach to generalize any kind of collinear functional in density theory noncollinear functionals is proposed. This satisfies the correct limit for functional, guaranteeing that exact after generalization still spins. Besides, it has well-defined and numerically stable derivatives, a desired feature spin-flip time-dependent theory. Furthermore, provides local torque, hinting at its applicat...

The interaction between nanoparticles and biomolecules such as protein andDNA is one of the major instructions of nanobiotechnology research. In this study,we have explored the interaction of adenine nucleic base with a representativegolden cluster (Au13) by using dispersion corrected density functional theory(DFT-D3) within GGA-PBE model of theory. Various active sites ...