Related papers: Efficient electronic structure calculation for mol…
Photoelectron spectroscopy in intense laser fields has proven to be a powerful tool for providing detailed insights into molecular structure. The ionizing molecular orbital, however, has not been reconstructed from the photoelectron…
A new concept of the molecular structure optimization method based on quantum dynamics computations is presented. Nuclei are treated as quantum mechanical particles, as are electrons, and the many-body wave function of the system is…
The development of intense high-energy radiation sources and the improvement of techniques for detecting charged fragments have made possible experiments on multiple ionization of a molecule with registration of the momentum and charge of…
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 back-scattered radiation pulses produced by the interaction of XFEL…
X-ray photoelectron spectra provide a wealth of information on the electronic structure. The extraction of molecular details requires adequate theoretical methods, which in case of transition metal complexes has to account for effects due…
We present a novel approach to calculating strong field ionization dynamics of multielectron molecular targets. Adopting a multielectron wavefunction ansatz based on field-free ab initio neutral and ionic multielectron states, a set of…
The interaction of strong laser fields with matter intrinsically provides powerful tools to image transient dynamics with an extremely high spatiotemporal resolution. Here, we study strong-field ionisation of laser-aligned molecules and…
The requirement of high space-time resolution and brightness is a great challenge for imaging atomic motion and making molecular movies. Important breakthroughs in ultrabright tabletop laser, x-ray and electron sources have enabled the…
Characterization of the inner-shell decay processes in molecules containing heavy elements is key to understanding x-ray damage of molecules and materials and for medical applications with Auger-electron-emitting radionuclides. The 1s hole…
The dynamics of molecular electron excitation and ionisation is studied in real-time for ultra-short IR laser pulses of intensity I>10^{13} W/cm^{2}. The multi-electron molecule is modeled by a system of two active electrons moving in a…
We study the ultrafast dynamics initiated by a coherent superposition of core-excited states of nitrous oxide molecule. Using high-level \textit{ab-initio} methods, we show that the decoherence caused by the electronic decay and the nuclear…
We present an efficient method for modeling the single and double ionization dynamics of the H$_2$ molecule in ultrashort intense laser fields. This method is based on a semi-analytical approach to calculate the time-dependent single and…
X-ray free-electron lasers (XFELs) of high brightness have opened new opportunities for exploring ultrafast dynamical processes in matter, enabling imaging and movies of single molecules and particles at atomic resolution. In this paper, we…
We study the interaction of a heteronuclear diatomic molecule, carbon monoxide, with a free-electron laser (FEL) pulse. We compute the ion yields and the intermediate states by which the ion yields are populated. We do so using rate…
The ionization of two-active-electron systems by intense laser fields is investigated theoretically. In comparison with time-dependent Hartree-Fock and exact two electron simulation, we show that the ionization rate is overestimated in SAE…
We explore long lived electronic coherences in molecules using shaped ultrafast laser pulses to launch and probe entangled nuclear-electronic wave packets. We find that under certain conditions, the electronic phase remains well defined…
We have investigated multiphoton multiple ionization dynamics of argon and xenon atoms using a new x-ray free electron laser (XFEL) facility, SPring-8 Angstrom Compact free electron LAser (SACLA) in Japan, and identified that highly charged…
Nonstationary molecular states which contain electronic coherences can be impulsively created and manipulated by using recently-developed ultrashort optical and X-ray pulses via photoexcitation, photoionization and Auger processes. We…
An efficient numerical algorithm for the laser driven multi-level ionization of high-atomic-number gases is proposed and implemented in an electromagnetic particle-in-cell code SPACE. The algorithm is based on analytical solutions to the…
Most modern calculations of many-electron atoms use basis sets of atomic orbitals. An accurate account for the electronic correlations in heavy atoms is very difficult computational problem and optimization of the basis sets can reduce…