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Molecular crystals are a prototypical class of van der Waals (vdW) bound organic materials with excited state properties relevant for optoelectronics applications. Predicting the structure and excited state properties of molecular crystals…
Revealing the bonding and time-evolving atomic dynamics in functional materials with complex lattice structures can update the fundamental knowledge on rich physics therein, and also help to manipulate the material properties as desired. As…
Photoionized and electronically excited ethylene \ce{C2H4+} can undergo \ce{H}-loss, \ce{H2}-loss, and ethylene-ethylidene isomerization, where the latter entails a hydrogen migration. Recent pioneering experiments with few-femtosecond…
Floquet engineering of electronic systems is a promising way of controlling quantum material properties on an ultrafast time scale. So far, the energy structure of Floquet states in solids has been observed through time and angle-resolved…
We review the study of dissociative recombination and ro-vibrational excitation of diatomic and small polyatomic molecular ions initiating complex organic molecules formation. In particular, we show how Multichannel Quantum Defect Theory…
The dynamics of the resonant Auger (RA) process of the core-excited C$^\ast$O(1s$^{-1}\pi^\ast,v_r=0$) molecule in an intense X-ray laser field is studied theoretically. The theoretical approach includes the analogue of the conical…
We investigate dynamics of atomic and molecular systems exposed to intense, shaped chaotic fields and a weak femtosecond laser pulse theoretically. As a prototype example, the photoionization of a hydrogen atom is considered in detail. The…
The simultaneous condensation of electronic and structural degrees of freedom gives rise to new states of matter, including superconductivity and charge-density-wave formation. When exciting such a condensed system, it is commonly assumed…
Using a combined theoretical and experimental approach, we investigate the non-adiabatic dynamics of the prototypical ethylene (C2H4) molecule upon {\pi} \to {\pi}* excitation. In this first part of a two part series, we focus on the…
We study the ultrafast time evolution of cyclobutanone excited to singlet n-->Rydberg state through XMS-CASPT2 nonadiabatic surface-hopping simulations. These dynamics predict relaxation to ground-state with a timescale of 822 +/- 45 fs…
Real-time access to the internal ultrafast dynamics of complex dissipative optical systems opens new explorations of pulse-pulse interactions and dynamic patterns. We present the first direct experimental evidence of the internal motion of…
We investigate the transient photoexcited lattice dynamics in a layered perovskite Mott insulator Sr2IrO4 by femtosecond X-ray diffraction using a laser plasma-based X-ray source. Ultrafast structural dynamics of Sr2IrO4 thin films are…
The extreme electro-optical contrast between crystalline and amorphous states in phase change materials is routinely exploited in optical data storage and future applications include universal memories, flexible displays, reconfigurable…
We study the dynamics of an atomic two-level system decaying by spontaneous emission of light. Subject to continuous detection of the radiated field, the system tends with certainty to the ground state in the long time limit, but at initial…
The alkali atoms, due to their small sizes and low charge ionic states, are most eligible to intercalate in the structural layers of V2O5. We have applied ab-initio density functional theory to study the dynamics of Li-ion in layers of…
We study the electronic and magnetic structure of carbon and nitrogen impurities and interstitials in rutile TiO${_2}$. To this end we perform \textit{ab-initio} calculations of a 48-atom supercell employing the VASP code. In order to…
We calculate two-dimensional photoelectron momentum distributions and energy spectra after multiphoton ionization of Li atoms subject to intense laser fields in one-photon Rabi-flopping regime. The time-dependent Schr\"{o}dinger equation is…
In condensed matter, scattering processes determine the transport of charge carriers. In case of heterostructures, interfaces determine many dynamic properties like charge transfer and transport and spin current dynamics. Here we discuss…
Interfaces between molecules and 2D materials exhibit energy-driven functionalities, wherein charge transfer directs molecular motion. Unlike equilibrium systems, where molecular assemblies settle into static configurations, continuous…
Electronic and optical properties of a mesoscopic heterostructure of a two-dimensional quantum ring composed of Gallium Arsenide (GaAs) semiconductors are investigated. Using the confinement potential proposed by Tan-Inkson to describe the…