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Photoinduced charge-transfer excitations are key to understand the primary processes of natural photosynthesis and for designing photovoltaic and photocatalytic devices. In this paper, we use Bacteriochlorophyll dimers extracted from the…
The real-time electronic dynamics on material surfaces is critically important to a variety of applications. However, their simulations have remained challenging for conventional methods such as the time-dependent density-functional theory…
The time-dependent density functional theory (TDDFT) is the leading computationally feasible theory to treat excitations by strong electromagnetic fields. Here the theory is applied to coherent optical phonon generation produced by intense…
The adiabatic approximation in time-dependent density functional theory (TDDFT) is known to give an incorrect pole structure in the quadratic response function, leading to unphysical divergences in excited state-to-state transition…
We calculate the dielectric response of excited crystalline silicon in electron thermal equilibrium by adiabatic time-dependent density functional theory (TDDFT) to model the response to irradiation by high-intensity laser pulses. The real…
Intermolecular charge-transfer is a highly important process in biology and energy-conversion applications where generated charges need to be transported over several moieties. However, its theoretical description is challenging since the…
Expanded porphyrin-based (Hexaphyrins) sensitizers are promising due to their excellent light harvesting feature in dye-sensitized solar cell (DSSC). We calculated the low-lying excitations of expanded porphyrins (EPs) as hexaphyrin and…
The exciton binding energy, the energy required to dissociate an excited electron-hole pair into free charge carriers, is one of the key factors to the optoelectronic performance of organic materials. However, it remains unclear whether…
The systematic trends in structural and electronic properties of perylene diimide (PDI) derived dye molecules have been investigated by DFT calculations based on projector augmented wave (PAW) method including gradient corrected…
Electron dynamics of anatase TiO$_2$ under the influence of ultrashort and intense laser field is studied using the real-time time-dependent density functional theory (TDDFT). Our findings demonstrate the effectiveness of TDDFT calculations…
We study the dynamics of charge-transfer insulators after photo-excitation using the three-band Emery model and a nonequilibrium extension of Hartree-Fock+EDMFT and GW+EDMFT. While the equilibrium properties are accurately reproduced by the…
Time-Dependent Density Functional Theory (TDDFT) has been currently established as a computationally cheaper, yet effective, alternative to the Many-Body Perturbation Theory (MBPT) for calculating the optical properties of solids. Within…
This chapter presents the development of a density functional theory (DFT)-based method for accurate, reliable treatment of various resonances in atoms. Many of these are known to be notorious for their strong correlation, proximity to more…
We investigate Machine-Learned Force Fields (MLFFs) trained on approximate Density Functional Theory (DFT) and Coupled Cluster (CC) level potential energy surfaces for the carbon diamond and lithium hydride solids. We assess the accuracy…
We present a novel joint time-dependent density-functional theory for the description of solute-solvent systems in time-dependent external potentials. Starting with the exact quantum-mechanical action functional for both electrons and…
A lattice gas model is used to study the equilibrium properties and desorption kinetics of CO on Ru(0001). With interactions obtained from density functional theory (DFT) the phase diagram and temperature programmed desorption (TPD) spectra…
Excited state electron and hole transfer underpin fundamental steps in processes such as exciton dissociation at photovoltaic heterojunctions, photoinduced charge transfer at electrodes, and electron transfer in photosynthetic reaction…
Multi-configuration range-separated density-functional theory is extended to the time-dependent regime. An exact variational formulation is derived. The approximation, which consists in combining a long-range…
Ensemble density functional theory (eDFT) is an exact time-independent alternative to time-dependent DFT (TD-DFT) for the calculation of excitation energies. Despite its formal simplicity and advantages in contrast to TD-DFT (multiple…
For the computational prediction of core electron binding energies in solids, two distinct kinds of modelling strategies have been pursued: the $\Delta$-Self-Consistent-Field method based on density functional theory (DFT), and the GW…