Related papers: An Atomistic First-Principles Density Functional T…
We describe a simple method for estimating the vertical column density in Smoothed Particle Hydrodynamics (SPH) simulations of discs. As in the method of Stamatellos et al. (2007), the column density is estimated using pre-computed local…
The extent to which biological interfaces affect the dynamics of water plays a key role in the exchange of matter and chemical interactions that are essential for life. The density and the mobility of water molecules depend on their…
Symmetry-protected ideal flat bands in one-dimensional (1D) Hermitian lattices are populated by compact localized states (CLS) - a special class of localization with wavefunctions confined within a small region. In this work, we discover…
We present simulations of the dynamic and temperature dependent behavior of Micro-Electro-Mechanical Systems (MEMS) by utilizing recently developed parallel codes which enable a coupling of length scales. The novel techniques used in this…
The atomic dynamics of linear chains embedded in a crystalline matrix or adsorbed on its surface is studied. A linear chain formed by substitutional impurities in a surface layer and at the same time offsetting from this layer was analyzed…
An innovative process for the design of static passive smart skins (SPSSs) is proposed to take into account, within the synthesis, the electromagnetic (EM) interactions due to their finite (macro-level) size and aperiodic (micro-scale)…
The study explores machine learning methods for revealing chemical sensitivity in Helium spin-echo spectroscopy, in order to obtain ultra-sensitive surface analytic technique. We model bi-species co-adsorbed systems and demonstrate that by…
We develop a semiclassical density functional theory in the context of quantum dots. Coulomb blockade conductance oscillations have been measured in several experiments using nanostructured quantum dots. The statistical properties of these…
Selenium is a crucial earth-abundant and non-toxic semiconductor with a wide range of applications across the semiconductor industries. Selenium has drawn attention from scientific communities for its wide range of applicability: from…
The Jaynes-Cummings model (JCM), one of the paradigms of quantum electrodynamics, was introduced to describe interaction between light and a fictitious two-level atom. Recently it was suggested that the JCM Hamiltonian can be invoked to…
In this work, we have applied the self-compressed stabilized jellium model to predict the equilibrium properties of isolated thin Al, Na, and Cs slabs. To make a direct correspondence to atomic slabs, we have considered only those $L$…
Neutron skins encode essential information about nuclear geometry, surface structure, and isovector response, yet a compact description across the nuclear chart remains elusive. We present an empirical analysis of neutron-excess surface…
Since a long time the application of small electric potentials on biological membranes (iontophoresis) proved enabling control and improvement of transdermal delivery of substances across this barrier. In spite of a large experimental data,…
Statistical errors in ground state observables and single-particle properties of spherical even-even nuclei and their propagation to the limits of nuclear landscape have been investigated in covariant density functional theory (CDFT) for…
The excitation properties of quantum many-body systems are encoded in their response functions. These functions define an associated response Hamiltonian, which is intrinsically non-Hermitian due to the dissipative nature of retarded…
The ability to precisely control the electronic coupling/decoupling of adsorbates from surfaces is an essential goal. It isimportant for fundamental studies not only in surface science but alsoin several applied domains including, for…
Modelling of single cellulose fibres is usually performed by assuming homogenous properties, such as strength and Young s modulus, for the whole fibre. Additionally, the inhomogeneity in size and swelling behaviour along the fibre is often…
The present work presents a density-functional microscopic model of soft biological tissue. The model was based on a prototype molecular structure from experimentally resolved collagen peptide residues and water clusters and has the…
Research on human skin anatomy reveals its complex multi-scale, multi-phase nature, with up to 70% of its composition being bounded and free water. Fluid movement plays a key role in the skin's mechanical and biological responses,…
We explore theoretically the electroluminescence of single molecules. We adopt a local-electrode framework that is appropriate for scanning tunneling microscopy (STM) experiments where electroluminescence originates from individual…