Related papers: Electronic structure of the Magnesium hydride mole…
A detailed study of the ground state of the Coulomb system $(\al \al e e)$ which corresponds to the $He_2^{2+}$ molecular ion in a magnetic field $B=0-4.414 \times 10^{13} $ G in parallel configuration (infinitely massive $\al-$particles…
Exploratory variational pseudopotential density functional calculations are performed for the electronic properties of many-electron systems in the 3D cartesian coordinate grid (CCG). The atom-centered localized gaussian basis set,…
The recently reported precise experimental determination of the dipole polarizability of the H_2^+ molecular ion ground state [P.L. Jacobson, R.A. Komara, W.G. Sturrus, and S.R. Lundeen, Phys. Rev. A 62, 012509 (2000)] reveals a discrepancy…
At optical frequencies, interactions of the electric field component of light with matter are dominating, whereas magnetic dipole transitions are inherently weak and challenging to access independently from electric dipole transitions.…
We establish a computational framework to explore the atomic configuration of a metal-hydrogen (M-H) system when in equilibrium with a H environment. This approach combines Diffusive Molecular Dynamics with an iteration strategy, aiming to…
Whether or not specific ion effects determine the charge storage properties of aqueous graphene and graphite-based supercapacitors remains a highly debated topic. In this work we present a multiscale quantum mechanics classical molecular…
The optimized structure and electronic properties of neutral and singly charged magnesium clusters have been investigated using ab initio theoretical methods based on density-functional theory and systematic post-Hartree-Fock many-body…
We present a computational microscopy analysis (targeted molecular dynamics simulations) of the structure and performance of conductive metal organic framework (MOF) electrodes in supercapacitors with room temperature ionic liquids. The…
We present a comprehensive theoretical investigation of high-order harmonic generation in H$_2^+$ molecular ions within a quantum optical framework. Our study focuses on characterizing various quantum optical and quantum information…
The electronic structure and magnetism of individual Dy atom adsorbed on the MgO(001) substrate is investigated using the combination of the density functional theory with the Hubbard-I approximation to the Anderson impurity model…
Electron-hole systems on a Haldane sphere are studied by exact numerical diagonalization. Low lying states contain one or more types of bound charged excitonic complexes Xk-, interacting through appropriate pseudopotentials. Incompressible…
High-order harmonic generation (HHG) from molecular ion HeH$^{2+}$ in two initial states of $1s\sigma$ (ground state) and $2p\sigma$ (first excited state) is investigated theoretically, in homogeneous and plasmonic-enhanced laser fields.…
Data for inelastic processes due to hydrogen atom collisions with manganese and titanium are needed for accurate modeling of the corresponding spectra in late-type stars. In this work excitation and charge transfer in low-energy Mn+H and…
In this article we address the general approach for calculating dynamical dipole polarizabilities of small quantum systems, based on a sum-over-states formula involving in principle the entire energy spectrum of the system. We complement…
Solute-intercalation-induced phase separation creates spatial heterogeneities in host materials, a phenomenon ubiquitous in batteries, hydrogen storage, and other energy devices. Despite many efforts, probing intercalation processes at the…
A theoretical comparison of the electronic excitation and ionisation behaviour of molecular hydrogen oriented either parallel or perpendicular to a linear polarised laser pulse is performed. The investigation is based on a non-perturbative…
The diffusion Monte Carlo method with symmetry-based state selection is used to calculate the quantum energy states of H$_2^+$ confined into potential barriers of atomic dimensions (a model for these ions in solids). Special solutions are…
Mg$_2$IrH$_6$ is a metastable complex metal hydride with a predicted superconducting transition temperature as high as 170 K at ambient pressure. Following the synthesis of isomorphic, insulating Mg$_2$IrH$_5$ at low pressure,…
The metal-to-insulator transition and the presence of the disorder induced localization of electronic orbitals of fluid mercury (f-Hg) were investigated. The electronic structure of f-Hg was simulated by means of ab initio molecular…
Multichannel quantum defect theory (MQDT) can provide an efficient alternative to full coupled-channel calculations for low-energy molecular collisions. However, the efficiency relies on interpolation of the Y matrix that encapsulates the…