Related papers: Extracting convergent surface energies from slab c…
With ab initio codes that employ three-dimensional periodic boundary conditions, the slab-and-vacuum model has proven invaluable for the derivation of energetic, atomistic, and electronic properties of materials. Within this approach, polar…
We derive the energy of the surface between the normal and superfluid components of a mixed phase of a system composed of two particle species with different densities. The surface energy is obtained by the integration of the free energy…
Energies and equilibrium equations for thin elastic plates are discussed, with emphasis on several issues pertinent to recent approaches in soft condensed matter. Consequences of choice of basis, choice of invariant strain measures, and of…
In a continuing effort to understand divergences which occur when quantum fields are confined by bounding surfaces, we investigate local energy densities (and the local energy-momentum tensor) in the vicinity of a wall. In this paper,…
Calculating free energy differences is a topic of substantial interest and has many applications including molecular docking and hydration, solvation, and binding free energies which is used in computational drug discovery. However, in…
It is shown that the elastic energy far from a point defect in an isotropic solid is mainly shear elastic energy. The calculation, which is based on a standard dipole expansion, shows that no matter how large or small the bulk modulus is…
The variation of energies associated with soft matter interfaces where surface inhomogeneities are present. These energies include the total bending and splay energy, the variable surface tension energy, a coupling energy between the total…
Electric field, uniform within the slab, emerging due to Fermi level pinning at its both sides is analyzed using DFT simulations of the SiC surface slabs of different thickness. It is shown that for thicker slab the field is nonuniform and…
A study of properties of the symmetry energy of nuclei is presented based on density functional theory. Calculations for finite nuclei are given so that the study includes isospin dependent surface symmetry considerations as well as isospin…
We develop a cut finite element method for a second order elliptic coupled bulk-surface model problem. We prove a priori estimates for the energy and $L^2$ norms of the error. Using stabilization terms we show that the resulting algebraic…
The difficulty in exploring potential energy surfaces, which are nonconvex, stems from the presence of many local minima, typically separated by high barriers and often disconnected in configurational space. We obtain the global minimum on…
Surface energies of metal-based systems are important for determining the Wulff-constructed shapes of metal nanoparticles and understanding the stability. We have developed a coordination number-based model to predict the total energy of…
In this thesis a new model for calculating the total energy of atomic and solid systems is presented. The model is used to study the properties of the Si(100) surface and dislocation dynamics in the diamond structure. For the Si(100)…
The effective-surface approximation is extended taking into account derivatives of the symmetry-energy density per particle with respect to the mean particle density. The isoscalar and isovector particle densities in this extended…
A method is presented to obtain {\it ab initio} upper and lower bounds to surface energies of stress-driven discommensurate surface structures, possibly non-periodic or exhibiting very large unit cells. The instability of the stressed,…
In order to find the equilibrium geometries of molecules and solids and to perform ab initio molecular dynamics, it is necessary to calculate the forces on the nuclei. We present a correlated sampling method to efficiently calculate…
We present a new method, in the following called MMM2D, to accurately calculate the electrostatic energy and forces on charges being distributed in a two dimensional periodic array of finite thickness. It is not based on an Ewald summation…
Semi-empirical mass formula of the atomic nucleus describe binding energies of the nuclei. In the simple form of this formula, there are five terms related to the properties of the nuclear structure. The coefficients in each terms can be…
Although Casimir, or quantum vacuum, forces between distinct bodies, or self-stresses of individual bodies, have been calculated by a variety of different methods since 1948, they have always been plagued by divergences. Some of these…
A new method for direct evaluation of both crystalline structure, bulk modulus B_0, and bulk-modulus pressure derivative B'_0 of solid materials with complex crystal structures is presented. The explicit and exact results presented here…