In this paper, we present two iterative algorithms for approximating the absorption spectrum of molecules within the linear response of time-dependent density functional theory (TDDFT) framework. These methods do not attempt to compute eigenvalues or eigenvectors of the linear response matrix. They are designed to approximate the absorption spectrum as a function directly. They take advantage o...

Light-matter interaction in plasmonic nanostructures is often treated within the realm of classical optics. However, recent experimental findings show the need to go beyond the classical models to explain and predict the plasmonic response at the nanoscale. A prototypical system is a nanoparticle dimer, extensively studied using both classical and quantum prescriptions. However, only very recen...

The logical structure and basic theorems of time-dependent current density functional theory (TDCDFT) are analyzed and reconsidered from the point of view of recently proposed time-dependent deformation functional theory (TDDefFT). It is shown that the formalism of TDDefFT allows to avoid a traditional external potential-to-density/current mapping. Instead the theory is formulated in a form sim...

in this research, structural and electronic properties of zncdn-1ten clusters (n=1-10) have been studied by formalism of density functional theory and using the projector augmented wave within local density approximation. the structural properties (such as bond length/angle and coordination number), electronic and optical properties (such as binding energy, kohn-sham spectrum and partial charge...

the ir and nmr spectra were coupled with quantum chemical calculations in dft approach usingthe hybrid b3lyp exchange-correlation functional to confirm the structure of 2-methoxycarbonyl-7-methyl-1,3-thiazino[3,2-b][1,2,4]triazine-4,8-dione 2d.