Abstract The construction of a better exchange-correlation potential in time-dependent density functional theory (TDDFT) can improve the accuracy TDDFT calculations and provide more accurate predictions properties many-electron systems. Here, we propose machine learning method to develop energy Kohn-Sham system is proposed. based on dynamics does not require any data exact for training model. W...

Using a fully quantum mechanical approach we study the optical response of a strongly coupled metallic nanowire dimer for variable separation widths of the junction between the nanowires. The translational invariance of the system allows to apply the time-dependent density functional theory (TDDFT) for nanowires of diameters up to 10 nm which is the largest size considered so far in quantum mod...

We report a density functional theory (DFT) and time-dependent DFT (TDDFT) investigation of the thiolated silver nanoclusters [Ag44(SR)30] 4−, Ag14(SR)12(PR′3)8, Ag31(SG)19, Ag32(SG)19, and Ag15(SG)11, which were synthesized and for which one-photon absorption (OPA) characterization is available. Our computational investigation based on careful examination of the exchange-correlation functional...

We examined real-time-propagation time-dependent density functional theory (rtp-TDDFT) coupled with molecular dynamics (MD), which uses single-particle representation of time-evolving wavefunctions allowing exchange of orbital characteristics between occupied and empty states making the effective Kohn-Sham Hamiltonian dependent on the potential energy surfaces (PESs). This scheme is expected to...

To examine the applicability of the time-dependent density-functional theory (TDDFT) for treating the electron-nucleus coupling in excited states, we calculate the strength distribution associated with the π-π * transition in ethylene. The observed optical transition strength at 7-8.5 eV region shows a complex structure arising from coupling to CC stretch motion, to torsional motion, and to Ryd...

The absorption and fluorescence properties in a class of oligothiophene push-pull biomarkers are investigated with a long-range-corrected (LC) density functional method. Using linear-response time-dependent density functional theory (TDDFT), we calculate excitation energies, fluorescence energies, oscillator strengths, and excited-state dipole moments. To benchmark and assess the quality of the...

Magnetic circular dichroism (MCD) spectroscopy provides valuable information about electronic excited states in molecules. The interpretation of spectra is however difficult, often requiring additional theoretical calculations to rationalize the observed signal. Recent developments in time-dependent density functional theory (TDDFT) bring hope that the applicability of MCD spectroscopy for chem...

Density functional theory (DFT) is nowadays one of the most popular methods for ground state electronic structure calculations in quantum chemistry and solid state physics. Compared to traditional ab initio and semi-empirical approaches, contemporary density functional methods show a favorable balance between accuracy and computational efficiency. A number of commercial programs is available, a...

First-order nonadiabatic coupling (NAC) matrix elements (fo-NACMEs) are the basic quantities in theoretical descriptions of electronically processes that ubiquitous molecular physics and chemistry. Given large size systems chemical interests, time-dependent density functional theory (TDDFT) is usually first choice methods. However, lack many-electron wave functions TDDFT renders formulation NAC...

Linear-response time-dependent density-functional theory (TDDFT) can describe excitonic features in the optical spectra of insulators and semiconductors, using exchange-correlation (xc) kernels behaving as $-1/k^{2}$ to leading order. We show how excitons be modeled real-time TDDFT, an xc vector potential constructed from approximate, long-range corrected kernels. demonstrate for various materi...