Related papers: Work functions, ionization potentials, and in-betw…
Non-equilibrium processes following the irradiation of atomic clusters with short pulses of vacuum ultraviolet radiation are modelled using kinetic Boltzmann equations. The dependence of the ionization dynamics on the cluster size is…
Studies of the thermodynamics of complex coacervation of pairs of symmetric, strongly ionizable, oppositely charged polyelectrolyte chains are abundant. To generalize such understanding to asymmetric chain lengths and variable ionizability…
The confinement of an ionic liquid between charged solid surfaces is treated using an exactly solvable 1D Coulomb gas model. The theory highlights the importance of two dimensionless parameters: the fugacity of the ionic liquid, and the…
The strategy of using the definition of work function from photoelectric effect to determine precise and reliable work function by the contribution of frequency to photoelectric yield is investigated theoretically in this paper. Based on…
The independent atom model - pixel counting method (IAM-PCM) for the description of ion-molecule collisions is reviewed. The method was introduced (in 2016) to improve on the simple additivity rule according to which scattering cross…
It is shown that the electrostatic potential of atomic nucleus "seen" by a fast charged projectile at short distances is smeared quantum mechanically due to nucleus motion around the atomic center of inertia. For example, the "positive…
In this paper, we investigate the energy minimization model of the ensemble Kohn-Sham density functional theory for metallic systems, in which a pseudo-eigenvalue matrix and a general smearing approach are involved. We study the invariance…
Transport, separation, and merging of trapped ion crystals are essential operations for most large-scale quantum computing architectures. In this work, we develop a theoretical framework that describes the dynamics of ions in time-varying…
We calculate the cross-section of ionization by free-electron impacts in high or moderate density plasmas. We show that the so-called ionization potential depression (IPD) strongly affects the magnitude of the cross-section in the…
The energy spectra of atomic ions are re-examined from the point of view of Thomas-Fermi scaling relations. For the first ionization potential, which sets the energy scale for the true discrete spectrum, Thomas-Fermi theory predicts the…
The possibility to construct and parametrize the nonbonded interactions in atomistic force fields based on the valence electron structure of molecules is explored in this paper. Three different charge distribution models using simple…
For the description of an H2 molecule an effective one-electron model potential is proposed which is fully determined by the exact ionization potential of the H2 molecule. In order to test the model potential and examine its properties it…
We provide theoretical investigations of the response of the Ar and H atoms to an intense elliptically polarized few-cycle laser pulse, as a function of light ellipticity. The time-dependent Schr{\"o}dinger equation describing the…
Statistically studied are the equilibrium characteristics of a subsystem of mobile charges of one sort, taking into account the subsystem of fixed charges of the opposite sign creating a compensating electric background. The distribution of…
In order to elucidate the correlated motion of atomic electrons, we investigate the attosecond-scale dynamics of their entanglement arising due to nonsequential ionization driven by a strong, linearly-polarized laser field. The calculation…
Atomic Force Microscope images of a crack intersecting the free surface of a glass specimen are taken at different stages of subcritical propagation. From the analysis of image pairs, it is shown that a novel Integrated Digital Image…
Miniaturization of a solid forms a new freedom that is fascinating, which allows us not only to tune the physical properties of a solid but also enables us to gain information about the energy levels of an isolated atom and the effect of…
Interatomic potentials approximate the potential energy of atoms as a function of their coordinates. Their main application is the effective simulation of many-atom systems. Here, we review empirical interatomic potentials designed to…
We present a new approach to a classical problem in statistical physics: estimating the partition function and other thermodynamic quantities of the ferromagnetic Ising model. Markov chain Monte Carlo methods for this problem have been…
The extent of ion pairing in solution is an important phenomenon to rationalise transport and thermodynamic properties of electrolytes. A fundamental measure of this pairing is the potential of mean force (PMF) between solvated ions. The…