Related papers: Efficient electronic structure calculation for mol…
We propose a new scenario to apply IR-pump-XUV-probe schemes to resolving strong field ionization induced and attosecond pulse driven electron-hole dynamics and coherence in real time. The coherent driving of both the infrared laser and the…
Understanding complex biological macromolecules, especially proteins, is vital for grasping their diverse chemical functions with direct impact in biology and pharmacology. While techniques like X-ray crystallography and cryo-electron…
X-ray as well as electron diffraction are powerful tools for structure determination of molecules. Studies on randomly oriented molecules in the gas-phase address cases in which molecular crystals cannot be generated or the interaction-free…
The capability of generating two intense, femtosecond x-ray pulses with controlled time delay opens the possibility of performing time-resolved experiments for x-ray induced phenomena. We have applied this capability to study the…
With a semiclassical quasi-static model we achieve an insight into the complex dynamics of two correlated electrons under the combined influence of a two-center Coulomb potential and an intense laser field. The model calculation is able to…
Since the advent of x-ray free-electron lasers (XFELs), considerable efforts have been devoted to achieve x-ray pulses with better temporal coherence. Here, we put forward a scheme to generate fully coherent x-ray lasers (XRLs) based on…
The interplay of kinetic electron physics and atomic processes in ultrashort laser-plasma interactions provides a comprehensive understanding of electron energy distribution's impact on plasma properties. Notably, non-equilibrium electrons…
The elemental composition and electronic structure of materials analyzed by electron energy loss spectroscopy (EELS) are probed by the inner-shell ionization of atoms. This is a localized process that can be approximated by the scattering…
We obtain continuum molecular wavefunctions for open-shell molecules in the Hartree-Fock framework. We do so while accounting for the singlet or triplet total spin symmetry of the molecular ion, that is, of the open-shell orbital and the…
The correlated behavior of electrons determines the structure and optical properties of molecules, semiconductor and other systems. Valuable information on these correlations is provided by measuring the response to femtosecond laser…
In X-ray photoelectron spectroscopy (XPS), the injected hole interacts with the electronic polarization cloud induced by the hole itself, ultimately resulting in a lower binding energy. Such polarization effect can shift the core-level…
We explore the laser-induced ionization dynamics of N2 and CO2 molecules subjected to a few-cycle, linearly polarized, 800\,nm laser pulse using effective two-dimensional single active electron time-dependent quantum simulations. We show…
Recent trends of ab initio studies and progress in methodologies for electronic structure calculations of strongly correlated electron systems are discussed. The interest for developing efficient methods is motivated by recent discoveries…
The development of high-brightness free-electron lasers (FEL) has revolutionised our ability to create and study matter in the high-energy-density (HED) regime. Current diagnostic techniques have been very successful in yielding information…
We numerically study models of $\mathrm{H}_2$ and $\mathrm{LiH}$ molecules, aligned collinearly with the linear polarization of the external field, to elucidate the possible role of correlation in the enhanced-ionization phenomena.…
We propose an approach to probe coherent spin-state dynamics of molecules using circularly polarized hard x-ray pulses. For the dynamically aligned nitric oxide molecules in a coherent superposition spin-orbit coupled electronic state that…
We investigate electron correlation effects in internuclear-distance-dependent enhanced ionization of $\mathrm{H}_2$, $\mathrm{LiH}$, and $\mathrm{HF}$ molecules by intense near-infrared laser pulses using a 3D description of the systems…
X-ray free-electron lasers (XFELs) utilize high-density and high-energy electron bunches which are well-suited to produce Compton back-scattering radiation. Here we study study interaction of such electron bunches during head-on collision…
The ion-electron coupling properties for a ion impurity in an electron gas and for a two component plasma are carried out on the basis of a regularized electron-ion potential removing the short-range Coulomb divergence. This work is largely…
Electronic correlation is a fundamental topic in many-electron systems. To characterize this correlation, one may introduce the concept of exchange-correlation hole. In this paper, we first briefly revisit its definition and relation to…