Related papers: A simple descriptor for energetics at fcc-bcc meta…
Griffith thermodynamic energy balance is employed to analyze cleavage phenomenon from atomic level. Results show that the cleavage toughness, the strain energy release rate, and the surface energy can be defined by the bond strength (the…
We study the geometry dependence of the Casimir energy for deformed metal plates by a path integral quantization of the electromagnetic field. For the first time, we give a complete analytical result for the deformation induced change in…
We report energy levels, radiative rates (A-values) and lifetimes for the astrophysically-important Be-like ion C III. For the calculations, 166 levels belonging to the $n \le$ 5 configurations are considered and the {\sc grasp}…
Driven by the growing interest in numerical simulations of dislocation-interface interactions in general crystalline materials with elastic anisotropy, we develop algorithms for the integration of interface tractions needed to couple…
We present a simulation scheme to calculate defect formation free energies at a molecular crystal/water interface based on force-field molecular dynamics (MD) simulations. To this end we adopt and modify existing approaches to calculate…
We numerically examine divergences of the total energy in metallic systems of approximate many-body theories using Hartree--Fock as a reference, including perturbative (M\oller-Plesset, MP), coupled cluster (CC) and configuration…
Methods for estimating the correlation energy of molecules and other electronic systems are discussed based on the assumption that the correlation energy can be partitioned between atomic regions. In one method, the electron density is…
Atom probe tomography data is composed of a list of coordinates of the reconstructed atoms in the probed volume. The elemental identity of each atom is derived from time-of-flight mass spectrometry, with no local energetic or chemical…
We study the process $e^{+}e^{-}\to\Lambda_{c}^{+}\bar{\Lambda}_c^{-}$ at twelve center-of-mass energies from $4.6119$ to $4.9509~\mathrm{GeV}$ using data samples collected by the BESIII detector at the BEPCII collider. The Born cross…
The calculation of the discrete atomistic energy of a crystal near the continuum limit encounters difficulties caused by the geometric discrepancy between the continuum region occupied by the body, and the discrete collection of lattice…
The coefficient of static friction between solids generally depends on the time they have remained in static contact before the measurement. Such frictional aging is at the origin of the difference between static and dynamic friction…
In recent years, nanostructures with hexagonal polytypes of gold have been synthesised, opening new possibilities in nanoscience and technology. As bulk gold crystallizes in the \textit{fcc} phase, surface effects can play an important role…
Exciton and polaron pair dissociation is a key functional aspect of photovoltaic devices. To improve upon the current state of interfacial transport models, we augment the existing classical models of dielectric interfaces by incorporating…
Methods for correcting residual energy errors of configuration interaction (CI) calculations of molecules and other electronic systems are discussed based on the assumption that the energy defect can be mapped onto atomic regions. The…
We discuss the role of dynamical many-electron effects in the physics of iron and iron-rich solid alloys under applied pressure on the basis of recent ab initio studies employing the dynamical mean-field theory (DMFT). Electronic…
We present results of electronic structure and transport calculations for metallic interfaces, based on density functional theory and the non-equilibrium Green's functions method. Starting from the electronic structure of smooth Al, Cu, Ag,…
The emission pattern from a classical dipole located above and oriented perpendicular to a metallic or dielectric half space is calculated for a dipole driven at constant amplitude. This is a problem considered originally by Sommerfeld and…
In this work, phase diagrams of a modified two-mode phase-field crystal (PFC) that show two-dimensional (2D) and three-dimensional (3D) crystallographic structures were determined by utilizing a free energy minimization method. In this…
Using a combination of numerical simulations and atom-probe tomography experiments, we determine the interfacial energy of Cu nanocrystals precipitated within the amorphous matrix of FINEMET (molar composition Fe72.89Si16.21B6.90Nb3Cu1).…
We consider a mass-asymmetric polarized Fermi system in the presence of Hartree-Fock (HF) potentials. We concentrate on the BCS regime with various interaction strengths and numerically obtain the allowed values of the chemical and HF…