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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…
The motion of fast electrons through the crystal during axial channeling could be regular and chaotic. The dynamical chaos in quantum systems manifests itself in both statistical properties of energy spectra and morphology of wave functions…
Dynamics of ionic-to-neutral and neutral-to-ionic phase transitions induced by intrachain charge-transfer photoexcitations are studied in a quasi-one-dimensional extended Hubbard model with alternating potentials and an electron-lattice…
A new approach has been used to explain the experimental data for the $^{12}$C+$^{12}$C system over a wide energy range in the laboratory system from 32.0 MeV to 126.7 MeV. This new coupled-channels based approach involves replacing the…
Quantum interference arising from superposition of states is a striking evidence of the validity of Quantum Mechanics, confirmed in many experiments and also exploited in applications. However, as for any scientific theory, Quantum…
Energy levels, radiative rates and lifetimes are reported for four S-like ions, namely Sc~VI, V VIII, Cr IX, and Mn~X. Two independent atomic structure codes, namely the general-purpose relativistic atomic structure package ({\sc grasp})…
It has been shown that to calculate the parameters of the electrostatic field of the ion crystal lattice it sufficient to take into account ions located at a distance of 1-2 lattice spacings. More distant ions make insignificant…
The wavelengths and radiative transition probabilities for transitions 2lnl'-1snl", 2lnl'-1s2l", 1s2lnl'-1s^2.nl", 1s2lnl'-1s^2.2l", and the autoionization decay probabilities for doubly excited states 2lnl', 1s2lnl' were calculated in ions…
Gas phase C$_{70}$ molecules have been ionized with single photons of energies between 16 eV and 70 eV and the electron spectra measured with velocity map imaging in coincidence with the ions. The doubly ionized and unfragmented species was…
Magnetic reconnection is a leading mechanism for magnetic energy conversion and high-energy non-thermal particle production in a variety of high-energy astrophysical objects, including ones with relativistic ion-electron plasmas (e.g.,…
Modern intense ultrafast pulsed lasers generate an electric field of sufficient strength to permit tunnel ionization of the valence electrons in atoms. This process is usually treated as a rapid succession of isolated events, in which the…
We introduce and benchmark a systematically improvable route for excited-state calculations, state-specific configuration interaction ($\Delta$CI), \alert{which is a particular realization of multiconfigurational self-consistent field and…
For a given electronic excited state, the 0-0 energy ($T_0$ or $T_{00}$) is the simplest property allowing straightforward and physically-sound comparisons between theory and (accurate) experiment. However, the computation of 0-0 energies…
Multireference electron correlation methods describe static and dynamical electron correlation in a balanced way, and therefore, can yield accurate and predictive results even when single-reference methods or multiconfigurational…
Electronic excitations and ionisations produced by electron impact are key processes in the radiation-induced damage mechanisms in materials of biological relevance, underlying important medical and technological applications, including…
The periodic changes in physical and chemical properties of the chemical elements is caused by the periodic change of the ionization energies. The ionization energy of each element is constant and this manifests itself in the periodic…
Energy levels, wavelengths, magnetic-dipole and electric-quadrupole transition rates between the low-lying states are evaluated for W$^{51+}$ to W$^{54+}$ ions with $3d^n$ (n = 2 to 5) electronic configurations using an approach combining…
Energy levels and fine-structure intervals of the $1s2l2l'$ core-excited states are calculated for ions along the Li isoelectronic sequence from argon to uranium. The calculation is performed by the relativistic configuration-interaction…
The variational quantum eigensolver (VQE) algorithm, designed to calculate the energy of molecular ground states on near-term quantum computers, requires specification of symmetries that describe the system, e.g. spin state and number of…
We calculate, via variational techniques, single- and two-photon Rydberg microwave transitions, as well as scalar and tensor polarizabilities of sodium atom using the parametric one-electron valence potential, including the spin-orbit…