Related papers: Characterization of agostic interactions in theory…
In this paper we study theoretically the process of electron capture between one-optical-electron atoms (e.g. hydrogenlike or alkali atoms) and ions at low-to-medium impact velocities (v/v_e <= 1) working on a modification of an already…
Specific features of orbital and spin structure of transition metal compounds in the case of the face-sharing MO$_6$ octahedra are analyzed. In this geometry, we consider the form of the spin--orbital Hamiltonian for transition metal ions…
The feasibility to study the in-medium properties of the omega meson in photon induced reactions on nuclei is investigated by means of a semiclassical transport model. The calculations are dedicated to an experiment presently being analyzed…
The band alignment (BA) between two materials is a fundamental property that governs the functionality and performance of electronic, as well as electrochemical, devices. However, despite decades of study, the inability to separate surface…
In the past, light-assisted cold collisions between laser cooled atoms have been widely studied in magneto-optical atom traps (MOTs). We describe here theoretical studies of dynamical interactions, specifically cold collisions, between…
This work combines for the first time ab initio molecular dynamics (AIMD) within the Born-Oppenheimer approximation, with a global natural orbital functional (GNOF), an approximate functional of the one-particle reduced density matrix. The…
We investigate reaction mechanisms occurring in heavy ion collisions at low energy (around 20 MeV/u). In particular, we focus on the competition between fusion and break-up processes (Deep-Inelastic and fragmentation) in semi-peripheral…
Complex fluids such as water exhibits many anomalous phenomena, and research suggests these properties are closely tied to critical fluctuations near the liquid-liquid phase transition critical point (LLCP). However, whether a similar LLCP…
The system of an atom couples to two distinct optical cavities with phase decoherence is studied by making use of a dynamical algebraic method. We adopt the concurrence to characterize the entanglement between atom and cavities or between…
Most elemental metals under ambient conditions adopt simple structures such as BCC, FCC and HCP in specific groupings across the Periodic Table, and on compression, many of these elements undergo transitions to surprisingly complex…
We report first-principles calculations of the inelastic current-voltage (I-V) characteristics of a gold point contact and a molecular junction in the nonresonant regime. Discontinuities in the I-V curves appear in correspondence to the…
We discuss the formation of molecular oxygen in ultracold collisions between hydroxyl radicals and atomic oxygen. A time-independent quantum formalism based on hyperspherical coordinates is employed for the calculations. Elastic, inelastic…
Localized interface states in abrupt semiconductor heterojunctions are studied within a tight-binding model. The intention is to provide a microscopic foundation for the results of similar studies which were based upon the two-band model…
The formation and motion of lattice defects such as cracks, dislocations, or grain boundaries, occurs when the lattice configuration loses stability, that is, when an eigenvalue of the Hessian of the lattice energy functional becomes…
Recently it has been shown that the quadrupole interactions can be improved significantly as the atom interacts at near resonance with the Laguerre-Gaussian (LG) mode. In this paper, we illustrate that other kinds of optical vortex can be…
We introduce a model to study the collisions of two ultracold diatomic molecules in one dimension interacting via pairwise potentials. We present results for this system, and argue that it offers lessons for real molecular collisions in…
The hypothesis of composite $XHe$ dark atoms offers a compelling framework to address the challenges in direct dark matter particles detection, as their neutral, atom-like configuration evades conventional experimental signatures. A…
Monatomic and molecular hydrogen and also oxygen, as well as water molecules and OH that are exposed to atomic copper in intimate contact have been studied theoretically using computational methods. The authors optimized moderately large…
The formation of molecules and supramolecular structures results from bonding by conservative forces acting among electrons and nuclei and giving rise to equilibrium configurations defined by minima of the interaction potential. Here we…
We design a quantum molecular dynamics method for strongly correlated electron metals. The strong electronic correlation effects are treated within a real-space version of the Gutzwiller variational approximation (GA), which is suitable for…