Related papers: Above-threshold ionization (ATI) in multicenter mo…
Double electron ionisation process occurs when an intense laser pulse interacts with atoms or molecules. Exact {\it ab initio} numerical simulation of such a situation is extremely computer resources demanding, thus often one is forced to…
Spectroscopic properties of molecules holds great importance for the description of the molecular response under the effect of an UV/Vis electromagnetic radiation. Computationally expensive ab initio (e.g. MultiConfigurational SCF, Coupled…
Using a semi-classical model, we investigate frustrated double ionization (FDI) in $\mathrm{D_3^+}$, a two-electron triatomic molecule, when driven by an intense, linearly polarized, near-infrared (800 nm) laser field. We compute the…
Except for small molecules, it is impossible to solve many electrons systems without imposing severe approximations. If the configuration interaction approaches (CI) or Coupled Clusters techniques \cite{FuldeBook} are applicable for…
We show that the spectrum and eigenstates of open-shell multicharged atomic ions near the ionization threshold are chaotic, as a result of extremely high level densities of multiply excited electron states (1000 levels per eV in Au 24+) and…
We photoionize nitrogen molecules with a train of extreme ultraviolet attosecond pulses together with a weak infrared field. We measure the phase of the two-color two-photon ionization transition (molecular phase) for different states of…
We introduce a Bayesian protocol based on artificial neural networks that is suitable for modeling inclusive electron-nucleus scattering on a variety of nuclear targets with quantified uncertainties. Unlike previous applications in the…
A parameterization strategy for molecular models on the basis of force fields is proposed, which allows a rapid development of models for small molecules by using results from quantum mechanical (QM) ab initio calculations and thermodynamic…
Electron transfer is at the heart of many fundamental physical, chemical, and biochemical processes essential for life. The exact simulation of these reactions is often hindered by the large number of degrees of freedom and by the essential…
Recolliding electrons are responsible for many of the interesting phenomena observed in the interaction of strong laser fields with atoms and molecules. We show that in multielectron targets such as C60 a new important recollision pathway…
Large polyatomic molecules typically exhibit low ionization potentials, Ip, leading to over-the-barrier ionization (OBI) already at relatively low intensities (~1013 W/cm2). We revisit laser-induced electron diffraction (LIED) in the…
Real-space imaging of three-dimensional atomic structures is a critical yet challenging task in materials science. Although scanning transmission electron microscopy has achieved sub-angstrom lateral resolution through techniques like…
Intense light with frequencies above typical atomic or molecular ionization potentials as provided by free-electron lasers couples many photons into extended targets such as clusters and biomolecules. This implies, in contrast to…
Atom-probe tomography (APT) facilitates nano- and atomic-scale characterization and analysis of microstructural features. Specifically, APT is well suited to study the interfacial properties of granular or heterophase systems.…
We examine the attosecond electron recollision dissociation of D2+ recently demonstrated experimentally [H. Niikura et al., Nature (London) 421, 826 (2003)] from a coherent control perspective. In this process, a strong laser field incident…
Research in cell biology is steadily contributing new knowledge about many different aspects of physiological processes like polymerization, both with respect to the involved molecular structures as well as their related function.…
Since a few breakthroughs in the fundamental understanding of the effects of swift heavy ions (SHI) decelerating in the electronic stopping regime in the matter have been achieved in the last decade, it motivated us to review the…
We investigate the coupling of different quantum-embedding approaches with a third molecular-mechanics layer, which can be either polarizable or non-polarizable. In particular, such a coupling is discussed for the multilevel families of…
Ionization of an atom or molecule presents surprising richness beyond our current understanding: strong-field ionization with low-frequency fields recently revealed unexpected kinetic energy structures (1, 2). A solid grasp on electron…
In this paper, we introduce a new scheme for the efficient numerical treatment of the electronic Schr\"odinger equation for molecules. It is based on the combination of a many-body expansion, which corresponds to the so-called bond order…