Related papers: Efficient electronic structure calculation for mol…
The existence of electronic coherence can fundamentally change the scenario of nonlinear interaction of light with quantum systems such as atoms and molecules, which, however, has escaped from observation in the investigations of strong…
We explore a new fashion, named energy-resolved population image (EPI), to represent on an equal footing the temporary electronic transition and nuclear motion during laser-molecular interaction. By using the EPI we have intuitively…
We formulate a general hybrid quantum-classical technique to describe the interaction of diatomic molecules with XUV pulses. We demonstrate the accuracy of our model in the context of the interaction of the O$_2$ molecule with an XUV pulse…
A new simulation box setup is introduced for the precise description of the wavepacket evolution of two electronic systems in intense laser pulses. In this box, the regions of the hydrogen molecule H$_{2} $, and singly and doubly ionized…
The focus of this article is on providing compact analytical expressions for the differential number of polarization flipped signal photons constituting the signal of vacuum birefringence in the head-on collision of x-ray free electron…
The new statistical approach for calculation of radiation processes with heavy multielectron ions in plasma is developed. The method consists in consideration of atomic structure as a condensed medium, characterized by the spectrum of…
The motion of electrons and ions in medium-sized rare gas clusters (1000 atoms) exposed to intense laser pulses is studied microscopically by means of classical molecular dynamics using a hierarchical tree code. Pulse parameters for optimum…
Massively parallel ionization of many atoms in a cluster or bio-molecule is identified as new phenomenon of light-matter interaction which becomes feasible through short and intense FEL pulses. Almost simultaneously emitted from the…
We investigate the attosecond response of the electronic cloud of a molecular system to an outer-valence ionization. The time needed for the remaining electrons to respond to a sudden perturbation in the electronic structure of the molecule…
Coherent control over photoelectron wavepackets, via the use of polarization-shaped laser pulses, can be understood as a time and polarization-multiplexed process. In this work, we investigate this multiplexing via computation of the…
The time-dependent Schr\"{o}dinger equation for the hydrogen atom and its interaction with coherent intense high-frequency short laser pulses is solved numerically exactly by propagating the single-electron wave packets. Thereby, the…
We investigate configuration-interaction (CI) calculations on a basis of molecular orbitals generated by preliminary density-functional theory (DFT) calculations. We use this CI/DFT framework to improve the modeling of core-excited states…
Photo-ionization induced ultrafast electron dynamics is considered as a precursor to the slower nuclear dynamics associated with molecular dissociation. Here, using ab initio multielectron wave-packet propagation method, we study the…
The structures, as building-blocks for designing functional nanomaterials, have fueled the development of versatile nanoprobes to understand local structures of noncrystalline specimens. Progresses in analyzing structures of individual…
A general scenario for electronic charge migration in finite samples illuminated by an intense laser pulse is given. Microscopic calculations for neon clusters under strong short pulses as produced by X-ray free-electron laser sources…
Understanding electron localization in molecules and materials plays a central role in electronic structure theory, and will increase in importance with the rise of data-driven approaches. The electron localization function (ELF) is widely…
High-brightness femtosecond-to-attosecond pulses are indispensable for probing electron dynamics on their fundamental temporal scales. X-ray free-electron lasers (XFELs) at high repetition rates will facilitate high-statistics measurements…
We develop a model for predicting fine- and hyperfine intensities in the direct photoionization of molecules based on the separability of electron and nuclear spin states from vibrational-electronic states. Using spherical tensor algebra,…
The feasibility of complete photoionization experiments, in which the full set of photoionization matrix elements are determined, using multiphoton ionization schemes with polarization-shaped pulses has recently been demonstrated [Hockett…
We demonstrate how to determine numerically nearly exact orthonormal orbitals that are optimal for evaluation of the energy of arbitrary (correlated) states of atoms and molecules by minimization of the energy Lagrangian. Orbitals are…