Related papers: Quantum crystallographic charge density of urea
In this article, we study the new Q-tensor model previously derived from Onsager's molecular theory by Han \textit{et al.} [Arch. Rational Mech. Anal., 215.3 (2014), pp. 741-809] for static liquid crystal modeling. Taking density and…
Density-based clustering methodology has been widely considered in the statistical literature for classifying Euclidean observations. However, this approach has not been contemplated for directional data yet. In this work, directional…
A numerical method is presented for first-principle simulations of charged colloidal dispersions in electrolyte solutions. Utilizing a smoothed profile for colloid-solvent boundaries, efficient mesoscopic simulations are enabled for…
A theoretical description for the radial density profile of a finite number of identical charged particles confined in a harmonic trap is developed for application over a wide range of Coulomb coupling (or, equivalently, temperatures) and…
Based on density-functional perturbation theory we have computed from first principles the photoelastic tensor of few crystalline phases of silica at normal conditions and high pressure (quartz, $\alpha$-cristobalite, $\beta$-cristobalite)…
We construct new equations of state for baryons at sub-nuclear densities for the use in core-collapse simulations of massive stars. The abundance of various nuclei is obtained together with thermodynamic quantities. A model free energy is…
Employing a classical density-functional description of liquid environments, we introduce a rigorous method for the diffusion quantum Monte Carlo calculation of free energies and thermodynamic averages of solvated systems that requires…
The aim of this work is the development of scientifically based ways of influencing the process of nucleation of crystallization centres to control the cast structure and the properties of blanks at the casting stage. The possibility of…
Linus Pauling contributions span structural biology, chemistry in its broadest definition, quantum mechanical theory, valence bond theory, and even nuclear physics. A principal tool developed and used by Pauling is Xray, and electron,…
In materials science the phase field crystal approach has become popular to model crystallization processes. Phase field crystal models are in essence Landau-Ginzburg-type models, which should be derivable from the underlying microscopic…
Ab initio modeling of electrochemical systems is becoming a key tool for understanding and predicting electrochemical behavior. Development and careful benchmarking of computational electrochemical methods are essential to ensure their…
The elasticity of neutron star crust is important for adequate interpretation of observations. To describe elastic properties one should rely on theoretical models. The most widely used is Coulomb crystal model (system of point-like charges…
The critical value of the atom-field coupling strength for a finite number of atoms is deter- mined by means of both, semiclassical and exact solutions. In the semiclassical approach we use a variational procedure with coherent and…
In recent years, machine learning models like DALL-E, Craiyon, and Stable Diffusion have gained significant attention for their ability to generate high-resolution images from concise descriptions. Concurrently, quantum computing is showing…
The Moliere theory of multiple Coulomb scattering is modified to take into account difference between scattering off atomic nuclei and electron. A simple analytical expression for angular distribution of charged particles passing through a…
We explore the use of mean field models to approximate microscopic nuclear equations of state derived from chiral effective field theory across the densities and temperatures relevant for simu- lating astrophysical phenomena such as…
Three versions of the quark-meson coupling (QMC) model are applied to describe properties of nuclear matter and finite nuclei. The models differ in the treatment of the bag constant and in terms of nonlinear scalar self-interactions. As a…
The role of droplet charge in stratiform clouds is one of the least well understood areas in cloud microphysics and is thought to affect cloud radiative and precipitation processes. Layer clouds cover a large proportion of the Earth's…
We present a generalized method to describe the x-ray scattering intensity of the Bragg spots in a diffraction pattern from nanocrystals exposed to intense x-ray pulses. Our method involves the subdivision of a crystal into smaller units.…
We present extensive molecular dynamics (MD) simulations investigating numerous candidate crystal structures for hydrogen in conditions around the present experimental frontier (400GPa). Spontaneous phase transitions in the simulations…