Related papers: Above-threshold ionization (ATI) in multicenter mo…
In this chapter we focus first on the theoretical methods and relevant computational approaches to calculate the electronic structure of atoms, molecules, and clusters containing heavy elements for which relativistic effects become…
A versatile semiclassical approximation for intense laser-atom processes is presented. This uniform approximation is no more complicated than the frequently-used multi-dimensional saddle-point approximation and far superior, since it…
We propose a new mechanism to explain the origin of optical gain in the transitions between excited and ground state of the ionized nitrogen molecule following irradiation of neutral nitrogen molecules with an intense ultra short laser…
With the classical three-dimensional ensemble model, we have investigated the microscopic recollision dynamics in nonsequential double ionization of helium by 800 nm laser pulses at 2.0 PW/cm^2. We demonstrate that the asymmetric energy…
An additional channel opens for photoionization of atom $A$ by an electromagnetic field if it traverses a gas of atoms $B$ resonantly coupled to this field. We show that this channel, in which $A$ is ionized via resonant photoexcitation of…
Harmonic generation by an atom in a laser field is described by the three-step mechanism as proceeding via above-threshold ionization (ATI) followed by the electron propagation in the laser-dressed continuum and the subsequent laser…
Ongoing experimental efforts to measure with unprecedented precision electron-capture probabilities challenges the current theoretical models. The short range of the weak interaction necessitates an accurate description of the atomic…
We perform a detailed analysis of the importance of causality within the strong-field approximation and the steepest descent framework for the recollision-excitation with subsequent tunneling ionization (RESI) pathway in laser-induced…
In any ab initio molecular orbital (MO) calculations, the major task involves the computation of the so-called molecular multi-center integrals. Multi-center integral calculations is a very challenging mathematical problem in nature.…
We are concerned with improving the diagnostic potential of the K lines and edges of elements with low cosmic abundances that are observed in the X-ray spectra of supernova remnants, galaxy clusters and accreting black holes and neutron…
Computational methods that operate on three-dimensional molecular structure have the potential to solve important questions in biology and chemistry. In particular, deep neural networks have gained significant attention, but their…
We develop a model of molecular binding based on the Bohr-Sommerfeld description of atoms together with a constraint taken from conventional quantum mechanics. The model can describe the binding energy curves of H2, H3 and other molecules…
In this work we report ab initio calculations for the $H_2^+$ molecule interacting with ultrashort intense laser pulses. We analyse several observables that can, in principle, be available experimentally, in order to get a deeper…
High-order harmonic generation (HHG) results from strong-field laser matter interaction and it is one of the main processes that are used to extract electron structural and dynamical information about the atomic or molecular targets with…
Electron capture by {\it isolated} atoms and ions proceeds by photorecombination. In this process a species captures a free electron by emitting a photon which carries away the excess energy. It is shown here that in the presence of an {\it…
Electrochemically mediated selective adsorption is an emerging electrosorption technique that utilizes Faradaically enhanced redox active electrodes, which can adsorb ions not only electrostatically, but also electrochemically. The superb…
Spontaneous emission of quantum emitters can be modified by engineering their optical environment. This allows a resonant nanoantenna to significantly modify the radiative properties of a quantum emitter. In this article, we go beyond the…
Molecular pretrained representations (MPR) has emerged as a powerful approach for addressing the challenge of limited supervised data in applications such as drug discovery and material design. While early MPR methods relied on 1D sequences…
The quantum many-electron problem is not just at the heart of condensed matter phenomena, but also essential for first-principles simulation of chemical phenomena. Strong correlation in chemical systems are prevalent and present a…
The two-center basis generator method is used to obtain cross sections for excitation, capture, and ionization in Li$^{3+}$, C$^{3+}$, and O$^{3+}$ collisions with ground-state hydrogen at projectile energies from 1 to 100 keV/u. The…