Related papers: Extracting convergent surface energies from slab c…

We present a calculation of the change of free energy of a solid surface upon bending of the solid. It is based on extracting the surface stress through a molecular dynamics simulation of a bent slab by using a generalized stress theorem…

A new method for approximating Skyrme solutions is developed. It consists of cutting sections out of the Skyrme crystal and smoothly interpolating between the boundary and spatial infinity. Several field configurations are constructed, and…

We extend the theory of structured deformations to the setting of linearized elasticity by providing an integral representation for the underlying energy that features bulk and surface contributions. Our derivation is obtained both via a…

In the standard treatment of heterogeneous nucleation on a surface, the energy of the surface is assumed to be homogeneous. Often its value is obtained from some macroscopic measurement. We ask the question what happens if we consider the…

We derive a simple rule to determine surface plasmon energies, based on the geometrical properties of the surface of the metal. We apply this concept to obtain the surface plasmon energies in wedges, corners and conical tips. The results…

Surface energy is fundamental in controlling surface properties and surface-driven processes like heterogeneous catalysis, as adsorption energy is. It is thus crucial to establish an effective scheme to determine surface energy and its…

We propose a method to decompose the total energy of a supercell containing defects into contributions of individual atoms, using the energy density formalism within density functional theory. The spatial energy density is unique up to a…

We investigate connections between the continuum and atomistic descriptions of deformable crystals, using certain interesting results from number theory. The energy of a deformed crystal is calculated in the context of a lattice model with…

In this continuum theory, we propose a mathematical framework to study the mechanical interplay of bulk-surfaces materials undergoing deformation and phase segregation. To this end, we devise a principle of virtual powers with a…

Soft solids with surface energy exhibit complex mechanical behavior, necessitating advanced constitutive models to capture the interplay between bulk and surface mechanics. This interplay has profound implications for material design and…

First principles calculations based on density functional theory are having an incerasing impact on our understanding of molecule-surface interactions. For example, calculations of the multi-dimensional potential energy surface have…

We study the relaxations, surface energies, and work functions of low index metallic surfaces using pseudopotential plane-wave density-functional calculations within the generalized gradient approximation. We study here the (100), (110),…

We report a development of a new fast surface-based method for numerical calculations of solvation energy of biomolecules with a large number of charged groups. The procedure scales linearly with the system size both in time and memory…

Experimental determination of absolute surface energies remains a challenge. We propose a simple method based on two independent measurements on 3D and 2D equilibrium shapes completed by the analysis of the thermal fluctuation of an…

The nuclear symmetry energy coefficients of finite nuclei are extracted by using the differences between the masses of isobaric nuclei. Based on the masses of more than 2400 nuclei with $A=9-270$, we investigate the model dependence in the…

We have developed a new and user-friendly interface energy calculation method that avoids problems deriving from numerical differences between bulk and slab calculations, such as the number of k points along the direction perpendicular to…

This note summarizes recent results in which modern techniques of the calculus of variations are used to obtain qualitative features of film-substrate interfaces for a broad class of interfacial energies. In particular, we show that the…

We report an ab initio evaluation of the surface energy of a simple metal, performed via a coupling-constant integration over the dynamical density-response function. The rapid rate of change of the electron density at the surface is…

We propose a new method for calculating total energies of systems of interacting electrons, which requires little more computational resources than standard density-functional theories. The total energy is calculated within the framework of…

We analyze deficiencies of commonly used Coulomb approximations in Generalized Born solvation energy calculation models and report a development of a new fast surface-based method (FSBE) for numerical calculations of the solvation energy of…