Related papers: Comparison of the Spherical Averaged Pseudopotenti…
A self-consistent mode-coupling theory is presented for the viscosity of solutions of charged rod-like polymers. The static structure factor used in the theory is obtained from polymer integral equation theory; the Debye-H\"{u}ckel…
We model electronic properties of the second monolayer Na adatom islands (quantum dots) on the Cu(111) surface covered homogeneously by the first Na monolayer. An axially-symmetric three-dimensional jellium model, taking into account the…
An improved linear model is developed for elasto-plastic and adhesive contact. New correlations are proposed and validated to estimate the key input parameters of the model, including contact stiffness, yield point, maximum pull-off force…
The approximate representation of a quantum solid as an equivalent composite semi-classical solid is considered for insulating materials. The composite is comprised of point ions moving on a potential energy surface. In the classical bulk…
The alpha-cluster states of $^{22}$Ne are studied within the framework of the semimicroscopic algebraic cluster model (SACM). The band structure, energy spectrum as well as E2 and E1 transitions are calculated and are compared with the…
By applying a recent method --based on a tetrad formalism in General Relativity and the orthogonal splitting of the Riemann tensor-- to the simple spherical static case, we found that the only static solution with homogeneous energy density…
Direct analytical and numerical calculation show that two-electron atomic configuration can be unstable with respect to a static or dynamic shift of the electron shells. This enables to develop a so called non-rigid shell model for a…
For the numerical simulations of physical and mechanical behaviors of materials at the micro-nano scale, a coupled model with the effect of local quantum is presented in this paper. Unlike traditional methods, the transition region is not…
For algebro-geometric study of J-stability, a variant of K-stability, we prove a decomposition formula of non-archimedean $\mathcal{J}$-energy of $n$-dimensional varieties into $n$-dimensional intersection numbers rather than…
We have employed the semidiscrete variational generalized Peierls-Nabarro model to study the dislocation core properties of aluminum. The generalized stacking fault energy surfaces entering the model are calculated by using first-principles…
A general model covering a large variety of the so-called adhesive or cohesive, possibly also frictional, contact interfaces between visco-elastic bodies with inertia considered in a thermodynamical context is presented. A semi-implicit…
Using the spherical collapse approach, we investigate the impact of two alternative dark matter models, each characterized by distinct non-zero equations of state, one constant and the other time dependent on the nonlinear regime.…
Using a hydrogen molecule as a test system we demonstrate how to compute the effective potential according to the formalism of the new density functional theory (DFT), in which the basic variable is the set of spherically averaged densities…
A systematic approach for the construction of a density functional for van der Waals interactions that also accounts for saturation effects is described, i.e. one that is applicable at short distances. A very efficient method to calculate…
Discovery of material properties at extremes, which are essential for high energy density physics development, requires the most advanced experimental facilities, theories, and computations. Nowadays it is possible to model properties of…
Within a cosmological context, we study the behaviour of collisionless particles in the weak field approximation to General Relativity, allowing for large gradients of the fields and relativistic velocities for the particles. We consider a…
Supercell models are often used to calculate the electronic structure of local perturbations from the ideal periodicity in the bulk or on the surface of a crystal or in wires. When the defect or adsorbent is charged, a jellium counter…
The General Spectral Modeling (GSM) code employs the quasi-static approximation, a standard, low-density methodology that assumes the ionization balance is separable from a determination of the excited-state populations that give rise to…
The exact static and time-dependent Kohn-Sham (KS) exchange-correlation (xc) potential is extremely challenging to approximate as it is a local multiplicative potential that depends on the electron density everywhere in the system. The KS…
The electron density, its gradient, and the Kohn-Sham orbital kinetic energy density are the local ingredients of a meta-generalized gradient approximation (meta-GGA). We construct a meta-GGA density functional for the exchange-correlation…