Related papers: Extracting convergent surface energies from slab c…
We report extensive self-consistent calculations of jellium surface energies, by going beyond the local-density approximation. The density-response function of a bounded free-electron gas is evaluated within the random-phase approximation,…
We compute and study the drag force acting on a heavy quark propagating through the matter produced in the collision of two sheets of energy in a strongly coupled gauge theory that can be analyzed holographically. Although this matter is…
In the given paper we describe methods finding analytical gradients (derivatives) of solvation energy over atomic coordinates. It is made both for not polar energy and for the polar energy found by methods PCM, COSMO and SGB. These…
Determining accurate absolute surface energies for polar surfaces of semiconductors has been a great challenge in decades. Here, we propose pseudo-hydrogen passivation to calculate them, using density functional theory approaches. By…
In the search for an explanation for the current acceleration of the Universe, scalar fields are the most simple and useful tools to build models of dark energy. This field, however, must in principle couple with the rest of the world and…
The starting point is the problem of finding the interaction energy of two coinciding homogeneous cubic charge distributions. The brute force method of subdividing the cube into $N^3$ sub-cubes and doing the sums results in slow convergence…
Accurate calculations of solvation free energies remain a central challenge in molecular simulations, often requiring extensive sampling and numerous alchemical intermediates to ensure sufficient overlap between phase-space distributions of…
A new method to calculate the electric field inside a spherical shell with surface charge in terms of solid angle is presented. The integral can be readily carried out without invoking special functions typically used for this classical…
An efficient method for calculating the electronic structure in large systems with a fully converged BZ sampling is presented. The method is based on a k.p-like approximation developed in the framework of the density functional perturbation…
We study the energy loss of a heavy quark propagating through the matter produced in the collision of two sheets of energy [1]. Even though this matter is initially far-from-equilibrium we find that, when written in terms of the energy…
The classical nucleation theory (CNT) concept of a nucleus as a fragment of the bulk new phase fails for nanosized nuclei. An extension of CNT taking into account the properties of the transition region between coexisting bulk phases is…
Bound, strange, neutral superheavy nuclei, stable against strong decay, may exist. A model effective field theory calculation of the surface energy and density of such systems is carried out assuming vector meson couplings to conserved…
In a recent Letter, Baer et al. present a stochastic method for Kohn-Sham density functional theory calculations. Their convergence criterion is the self-averaging total energy per electron, which requires a number of statistical samples…
We derive sharp-interface models for one-dimensional brittle fracture via the inverse-deformation approach. Methods of Gamma-convergence are employed to obtain the singular limits of previously proposed models. The latter feature a local,…
We formally extend the energy landscape approach for the thermodynamics of liquids to account for saddle points. By considering the extensive nature of macroscopic potential energies, we derive the scaling behavior of saddles with system…
We study the atomistic-to-continuum limit of a class of energy functionals for crystalline materials via Gamma-convergence. We consider energy densities that may depend on interactions between all points of the lattice and we give…
Plane wave density functional theory codes generally assume periodicity in all three dimensions. This causes difficulties when studying charged systems, for instance energies per unit cell become infinite, and, even after being renormalised…
First-principles calculations are a cornerstone of modern surface science and heterogeneous catalysis. However, accurate reaction energies and barrier heights are frequently inaccessible due to the approximations demanded by the large…
The surface energy is one of the fundamental properties nuclei, appearing in the simplest form of the semi-empirical mass formula. The surface enery has an influence on e.g. the shape of a nucleus and its ability to deform. This in turn…
We suggest a particular procedure of derivation of the beta-stability line and isotopic symmetry energy. The behavior of the symmetry energy coefficient $b(A,N-Z)$ is analyzed. We redefine the surface tension coefficient and the surface…