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Optical analogues of coherent vibrational phenomena in molecules, such as light-induced molecular stabilization and wave packet dynamics at a potential crossing, are proposed for light beams in coupled slab waveguides.
A dynamical rearrangement in the electronic structure of a molecule can be driven by different phenomena, including nuclear motion, electronic coherence or electron correlation. Recording such electronic dynamics and identifying their fate…
The combined quantum electron-nuclear dynamics is often associated with the Born-Huang expansion of the molecular wave function and the appearance of nonadiabatic effects as a perturbation. On the other hand, native multicomponent…
We study the dynamics of a quantum heavy particle undergoing a repulsive interaction with a light one. The main motivation is the detailed description of the loss of coherence induced on a quantum system (in our model, the heavy particle)…
Quantum computing has the potential to reduce the computational cost required for quantum dynamics simulations. However, existing quantum algorithms for coupled electron-nuclear dynamics simulation either require fault-tolerant devices, or…
This article covers few selected aspects of quantum theory of molecular rotations and vibrations. Triatomic molecules are the simplest systems, which show qualitative characteristics of larger polyatomic molecules. On the minimal example of…
The key to optical analogy to a multi-particle quantum system is the scalable property. Optical elds modulated with pseudorandom phase sequences is an interesting solution. By utilizing the properties of pseudorandom sequences, mixing…
The development and implementation of increasingly accurate methods for electronic structure calculations mean that, for many atomistic simulation problems, treating light nuclei as classical particles is now one of the most serious…
Understanding the quantum dynamics of strongly coupled molecule-cavity systems remains a significant challenge in molecular polaritonics. This work develops a comprehensive self-consistent model simulating electromagnetic interactions of…
While there have been many developments in computational probes of both strongly-correlated molecular systems and machine-learning accelerated molecular dynamics, there remains a significant gap in capabilities in simulating accurate…
We discuss nuclear dynamics at molecule-metal interfaces including non-equilibrium molecular junctions. Starting from the many-body states (pseudoparticle) formulation of the molecule-metal system in the molecular vibronic basis, we…
The nuclear spin, being much more isolated from the environment than its electronic counterpart, enables quantum experiments with prolonged coherence times and presents a gateway towards uncovering the intricate dynamics within an atom.…
An approach to correlated dynamics of quantum nuclei and electrons both in dynamical interaction with external environments is presented. This stochastic quantum molecular dynamics rests on a theorem that establishes a one-to-one…
We characterize both entanglement and quantum coherence in a molecular system by connecting the linear entropy of electronic-nuclear entanglement with Wigner-Yanase skew information measuring vibronic coherence and local quantum uncertainty…
In this work we report ab initio calculations for the $H_2^+$ molecule interacting with ultrashort intense laser pulses. We analyse several observables that can, in principle, be available experimentally, in order to get a deeper…
An alternative methodology to investigate indirect polyatomic processes with quasi-classical trajectories is proposed, which effectively avoids any binning or weighting procedure while provides rovibrational resolution. Initial classical…
The quantum kinetics of photons is studied directly in real time by implementing the dynamical renormalization group. In contrast to conventional approach, the dynamical renormalization group method consistently includes off-shell (energy…
In this thesis concrete quantum systems are investigated in the framework of the environment induced decoherence. The focus is on the dynamics of highly nonclassical quantum states, the Wigner function of which are negative over some…
We study theoretically the quantum optical properties of hybrid molecules composed of an individual quantum dot and a metallic nanoparticle. We calculate the resonance fluorescence of this hybrid system. Its incoherent part, the one arising…
The last two decades experimentally affirmed the quantum nature of free electron wavepackets by the rapid development of transmission electron microscopes into ultrafast, quantum-coherent systems. In particular, ultrafast electron pulses…