Related papers: Above-threshold ionization (ATI) in multicenter mo…
The optical properties of molecules close to plasmonic nanostructures greatly differ from their isolated molecule counterparts. To theoretically investigate such systems in a Quantum Chemistry perspective, one has to take into account that…
We formulate a computationally efficient time-independent method based on the multi-electron molecular R-matrix formalism. This method is used to calculate transition matrix elements for the multi-photon ionization of atoms and molecules…
An alternative methodology to evaluate two-electron-repulsion integrals based on numerical approximation is proposed. Computational chemistry has branched into two major fields with methodologies based on quantum mechanics and classical…
We consider the motion of an electron in an atom subjected to a strong linearly polarized laser field. We identify the invariant structures organizing a very specific subset of trajectories, namely recollisions. Recollisions are…
Measuring the delay for an electron to emerge from different states is one of the major achievements of attosecond science. This delay can have two origins - the electron wave packet is reshaped during departure by the electrostatic field…
We discuss the seminal three-step model and the recollision picture in the context of high harmonic generation in molecules. In particular, we stress the importance of multi-electron correlation during the first and the third of the three…
With the rise of service-oriented computing, applications are more and more based on coordination of autonomous services. Envisioned over largely distributed and highly dynamic platforms, expressing this coordination calls for alternative…
We show through simulation that quantum interference in non-sequential double ionization can be used to control the recollision with subsequent ionization (RESI) mechanism. This includes the shape, localization and symmetry of RESI…
The application of mass-analyzed threshold ionization (MATI) for the state-selective preparation of molecular ions is presented. Based on photoexcitation of long-lived high-$n$ Rydberg states, molecular ions are prepared in a single…
We present a quaternion inspired formalism specifically developed to evaluate the intensity of the electrical current that traverses a single molecule connected to two semi-infinite electrodes as the applied external bias is varied. The…
Electron capture processes for low energy Ar9+ ions colliding on Ar2 dimer targets are investigated, focusing attention on charge sharing as a function of molecule orientation and impact parameter. A preference in charge-asymmetric…
Non-local energy transfer between bound electronic states close to the ionisation threshold is employed for efficient state preparation in dilute atom systems from technological foundations to quantum computing. The generalisation to…
An improved quasistatic model is used to describe the ionization process of atoms in intense linearly polarized fields. Numerical calculations of Above-Threshold-Ionization (ATI) energy spectra and photoelectron angular distributions (PAD)…
Double ionization processes triggered by intense linearly polarized laser fields have revealed the paramount role of electron-electron collisions. It has been shown that the correlated dynamics of such electronic collisions can be modeled…
The relativistic theory of above-threshold ionization (ATI) of hydrogen-like atoms in ultrastrong radiation fields, taking into account the photoelectron induced rescattering in the continuum spectrum is developed. It is shown that the…
We perform a detailed analysis of the recollision-excitation-tunneling (RESI) mechanism in laser-induced nonsequential double ionization (NSDI), in which the first electron, upon return, promotes a second electron to an excited state, from…
We present a study on ion-atom-atom reaction A+A+B$^+$ in a wide range of systems and collision energies ranging from 100$~\mu$K to 10$^5~$K, analyzing the two possible products: molecules and molecular ions. The dynamics is performed via a…
In the present work, we investigate the ionization of molecules of biological interest by the impact of multicharged ions in the intermediate to high energy range. We performed full non-perturbative distorted-wave calculations (CDW) for…
We analyze a model problem representing a multi-electronic molecule sitting on a metal surface. Working with a reduced configuration interaction Hamiltonian, we show that one can extract very accurate ground state wavefunctions as compared…
This chapter gives an introduction to qualitative and quantitative topological analyses of molecular electronic transitions. Among the possibilities for qualitatively describing how the electronic structure of a molecule is reorganized upon…