Related papers: Extracting convergent surface energies from slab c…
We explore the pressure of active particles on curved surfaces and its relation to other interfacial properties. We use both direct simulations of the active systems as well as simulations of an equilibrium system with effective (pair)…
The density functional theory (DFT) is used in a study of point defects on both UN (001) surface and sub-surface layers. We compare results for slabs of different thicknesses (both perfect and containing nitrogen or uranium vacancies) with…
The self-energy $\Sigma({\bf k},\omega)$, the fundamental function which describes the effects of many-body interactions on an electron in a solid, is usually difficult to obtain directly from experimental data. In this paper, we show that…
Concavity properties prevent the existence of significant landscapes in energy surfaces obtained by strict constrained energy minimizations. The inherent contradiction is due to fluctuations of collective coordinates. A solution to those…
Ground state structures found in nature are in many cases of high symmetry. But structure prediction methods typically render only a small fraction of high symmetry structures. Especially for large crystalline unit cells there are many low…
The effective surface approximation is extended accounting for derivatives of the symmetry energy density per particle. Using the analytical isovector surface energy constants within the Fermi-liquid droplet model, one obtains energies and…
The Sudden Approximation is applied to invert structural data on randomly corrugated surfaces from inert atom scattering intensities. Several expressions relating experimental observables to surface statistical features are derived. The…
We propose a method for the simulation of particle fragmentation based on the calculation of the energy landscape inside the particle. The landscape of strain energy is calculated in terms of internal stress using the principles of damage…
We propose an energy-consistent mathematical model for motion of dislocation curves in elastic materials using the idea of phase field model. This reveals a hidden gradient flow structure in the dislocation dynamics. The model is derived as…
X-ray scattering power of a plane parallel homogeneous slab of material is derived using radiation intensity transfer equations.The scattering power scales with the ratio of the scattering coefficient of interest to the total attenuation…
The consideration of the N-body gravitational problem equations can give to us some class of boundary-value problems defined on the "beem's" construction. One can considere it as weak or so-called finite element method's approximation with…
A complete solution to the inverse problem of Kohn-Sham (KS) density functional theory is proposed. Our method consists of two steps. First, the effective KS potential is determined from the ground state density of a given system. Then, the…
We prove that a certain discrete energy for triangulated surfaces, defined in the spirit of discrete differential geometry, converges to the Willmore energy in the sense of $\Gamma$-convergence. Variants of this discrete energy have been…
The computation of multiphase flows presents a subtle energetic equilibrium between potential (i.e., surface) and kinetic energies. The use of traditional interface-capturing schemes provides no control over such a dynamic balance. In the…
We investigate whether early- and late-time dark energy could arise from a single scalar field. Adopting a bottom-up perspective, we first identify the sequence of dynamical regimes that any unified scenario must traverse to account for…
We show that classical molecular density functional theory (MDFT), here in the homogeneous reference fluid approximation in which the functional is inferred from the properties of the bulk solvent, is a powerful new tool to study, at a…
We show how accurate benchmark values of the surface formation energy of crystalline lithium hydride can be computed by the complementary techniques of quantum Monte Carlo (QMC) and wavefunction-based molecular quantum chemistry. To…
A kinetic theory is proposed to elucidate complex nature of adsorption and desorption on surface and to calculate the adsorption and desorption rates in a practically simple way. This theory provides decomposition of the energy barriers and…
Modern electronic structure theories can predict and simulate a wealth of phenomena in surface science and solid-state physics. In order to allow for a direct comparison with experiment, such ab initio predictions have to be made in the…
The transport of energy in a moving fluid with a simply connected free surface is analyzed, taking into account the contribution of surface tension. This is done by following a "control volume" with arbitrary, specified velocity,…