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Absolute total cross sections for electron capture between slow, highly charged ions and alkali targets have been recently measured. It is found that these cross sections follow a scaling law with the projectile charge which is different…
A semiclassical approach is used to describe the wobbling and chiral motion in even-even and odd-even nuclei The trial function involved in the variational equation for the quantal action is a coherent state for the SU(2 ) group associated…
We develop a semiclassical framework for studying quantum particles constrained to curved surfaces using the momentous quantum mechanics formalism, which extends classical phase-space to include quantum fluctuation variables (moments). In a…
The self-energy-functional approach proposed recently is applied to the single-band Hubbard model at half-filling to study the Mott-Hubbard metal-insulator transition within the most simple but non-trivial approximation. This leads to a…
The effects of a magnetic field on the energy and on the spin of free electrons are computed in the framework of quantum field theory. In the case of a constant moderate field and with relatively slow electrons, the derived formulae are…
The methodology based on the association of the Variational Method with Supersymmetric Quantum Mechanics is used to evaluate the energy states of the confined hydrogen atom.
Classical empirical force fields have dominated biomolecular simulation for over 50 years. Although widely used in drug discovery, crystal structure prediction, and biomolecular dynamics, they generally lack the accuracy and transferability…
In the present paper, we develop a semiclassical quasi-static model accounting for molecular double ionization in an intense laser pulse. With this model, we achieve insight into the dynamics of two highly-correlated valence electrons under…
We use recent theoretical advances to develop a new functional form for interatomic forces in bulk silicon. The theoretical results underlying the model include a novel analysis of elastic properties for the diamond and graphitic structures…
Based on an analysis of the short range chemical environment of each atom in a system, standard machine learning based approaches to the construction of interatomic potentials aim at determining directly the central quantity which is the…
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…
The semiclassical Kepler-Coulomb problem and the quantum-mechanical Schr\"odinger-Coulomb problem are compared for their predictions of quadrupole E2 transitions. The semiclassical treatment involves an extension of previous work for the…
The application of a classical approach to various quantum problems - the secular perturbation approach to quantization of a hydrogen atom in external fields and a helium atom, the adiabatic switching method for calculation of a…
We have derived several relations, which allow the evaluation of the system free energy changes in the leading order in $\hbar^{2}$ along classically generated trajectories. The results are formulated in terms of purely classical…
We address problems arising in supersaturated systems of small atomic particles in solids. Nucleation processes in such systems do not seem to follow the classical interpretation but may be indicative of quantal nucleation partucularly at…
Classical molecular dynamics and electro-diffusion theories have achieved profound success in elucidating ion selectivity and gating mechanisms. However, reconciling strict selectivity with high flux permeation in Angstrom-scaled biological…
We address nonsequential double ionization induced by strong, linearly polarized laser fields of only a few cycles, considering a physical mechanism in which the second electron is dislodged by the inelastic collision of the first electron…
The Alchemical Transfer Method (ATM) for the calculation of standard binding free energies of non-covalent molecular complexes is presented. The method is based on a coordinate displacement perturbation of the ligand between the receptor…
We give a general thermodynamic analyzis of the behaviour of the chemical potential of electrons in metals at a second order phase transition, including in our analysis the effect of long range Coulomb forces. It is shown, that this…
We present several recent results concerning the transition between quantum and classical mechanics, in the situation where the underlying dynamical system has an hyperbolic behaviour. The special role of invariant manifolds will be…