Related papers: Probing rotational wave-packet dynamics with the s…
Molecular structure is often considered as emerging from the decoherence effect of the environment. Electrons are part of the environment of the nuclei in a molecule. In this work, their contribution to the classical-like geometrical…
Complete description of the classical and quantum dynamics of a particle in an anisotropic, rotating, harmonic trap is given. The problem is studied in three dimensions and no restrictions on the geometry are imposed. In the generic case,…
Using density functional molecular dynamics simulations, we analyze the broken chemical order in a GeS$_2$ glass and its impact on the dynamical properties of the glass through the in-depth study of the vibrational eigenvectors. We find…
We study the quantum dynamics of diatomic molecule driven by a circularly polarized resonant electric field. We look for a quantum effect due to classical chaos appearing due to the overlapping of nonlinear resonances associated to the…
We have adapted classical molecular dynamics to study the structural and dynamical properties of amorphous silica surfaces. Concerning the structure, the density profile exhibits oscillations perpendicularly to the surface as observed in…
The rotational echo response of molecules is found to strongly depend on the delay between the two ultrashort laser pulses, as opposed to two-level systems. We study this dependence experimentally and theoretically and show that by…
This thesis investigates in the time domain a particular class of second order perturbations of a perfect fluid non-rotating compact star: those arising from the coupling between first order radial and non-radial perturbations. This problem…
We study the classical and quantum rotation numbers of the free rotation of asymmetric top molecules. We show numerically that the quantum rotation number converges to its classical analog in the semi-classical limit. Different asymmetric…
A semiclassical theory of small oscillations is developed for nuclei that are subject to velocity-dependent forces in addition to the usual interatomic forces. When the velocity-dependent forces are due to a strong magnetic field, novel…
The performance of basis sets made of numerical atomic orbitals is explored in density-functional calculations of solids and molecules. With the aim of optimizing basis quality while maintaining strict localization of the orbitals, as…
Nonrestricted hierarchical three-body configurations are common in various scales of astrophysical systems. Dynamical structures of the quadrupole-order resonance (the von Zeipel-Lidov-Kozai resonance) and the octupole-order resonance (the…
Rotationally invariant space with noncommutativity of coordinates and noncommutativity of momenta of canonical type is considered. A system of $N$ interacting harmonic oscillators in uniform filed and a system of $N$ particles with harmonic…
The method of molecular dynamics is used to investigate the distribution of DOBAMBC molecules in a capsule with the fixed border layer. Change of an arrangement of molecules in smectic layers depending on an inclination of molecules on…
Rings comprising chemically bonded atoms are essential topological motifs for the structural ordering of network-forming materials. Quantification of such larger motifs beyond short-range pair correlation is essential for understanding the…
The Boltzmann-Langevin dynamics of harmonic modes in nuclear matter is analyzed within linear-response theory, both with an elementary treatment and by using the frequency-dependent response function. It is shown how the source terms…
Ring oscillators are biochemical circuits consisting of a ring of interactions capable of sustained oscillations. The non-linear interactions between genes hinder the analytical insight into their function, usually requiring computational…
We theoretically explore the electronic structure of holes in cylindrical Germanium/Silicon core/shell nanowires using a perturbation theory approach. The approach yields a set of interpretable and transferable effective low-energy models…
A complete discrete set of spherical single-particle wave functions for studies of weakly-bound many-body systems is proposed. The new basis is obtained by means of a local-scale point transformation of the spherical harmonic oscillator…
This work collects the spin-dependent leading-order relativistic and quantum-electrodynamical corrections for the electronic structure of atoms and molecules within the non-relativistic quantum electrodynamics framework. We report the…
Amorphous interfacial complexions have been shown to restrict grain growth and improve damage tolerance in nanocrystalline alloys, with increased chemical complexity stabilizing the complexions themselves. Here, we investigate local…