Related papers: Simulation and modeling of the electronic structur…
This work presents a multiscale and multiphysics framework to investigate the radiation-induced damage in nano-crystalline materials. The framework combines two methodologies, including molecular dynamics simulations with electronic effects…
Functionals of the meta-generalized gradient approximation (MGGA) are nowadays widely used in chemistry and solid-state physics for the simulation of electronic systems like molecules, solids, or surfaces. Due to their dependency on the…
Most hydrodynamical simulations of galaxy cluster formation carried out to date have tried to model the cosmic gas as an ideal, inviscid fluid, where only a small amount of (unwanted) numerical viscosity is present, arising from practical…
This paper focuses on the development of the atomistic framework for determining the lower scale mechanical parameters of single components of a metal matrix composite for final application to a micromechanical damage model. Here, the…
We show how arbitrary unit cells of periodic materials can be represented as graphs whose nodes represent atoms and whose weighted edges represent tunneling connections between atoms. Further, we present methods to calculate the band…
Recently, many experiments with cold atomic gases have been conducted from interest in the non-equilibrium dynamics of correlated quantum systems. Of these experiments, the mixing dynamics of fermion clusters motivates us to research…
We present a new theory for partitioning simulations of periodic and solid-state systems into physically sound atomic contributions at the level of Kohn-Sham density functional theory. Our theory is based on spatially localized linear…
Electronic structures of carbides with the rocksalt structure were calculated by full potential electronic codes solving the Kohn-Sham equation. Bonding characters were analyzed by constructing tight-binding Hamiltonian based on…
We report an experimental study of the statistical properties of vibrated granular rings. In this system, a linked rod and bead metallic chain in the form of a ring is collisionally excited by a vertically oscillating plate. The dynamics…
We simulate the optical and electrical responses in gallium-doped graphene. Using density functional theory with a local density approximation, we simlutate the electronic band structure and show the effects of impurity doping (0-3.91\%) in…
Local density calculations of the electronic structure of FeSi, FeSi_{1-x}Al_x and Fe_{1-x}Ir_xSi systems in the B20 structure are presented. Pure FeSi has a semi-conducting gap of 6 mRy at 0 K. Effects of temperature (T) in terms of…
We use empirical molecular dynamics technique to study the low-energy vibrations in a large 4096 atom model for pure amorphous silicon and a set of models with voids of different size based on it. Numerical vibrational eigenvalues and…
The topological phases of matter provide the opportunity to observe many exotic properties, like the existence of two dimensional topological surface states in the form of Dirac cone in topological insulators, chiral transport through open…
Elucidation of the mechanism for optical spin initialization of point defects in solids in the context of quantum applications requires an accurate description of the excited electronic states involved. While variational density functional…
Accurate charge densities are essential for reliable electronic structure calculations because they significantly impact predictions of various chemical properties and in particular, according to the Hellmann-Feynman theorem, atomic forces.…
We calculate the tunneling density of states of a two-dimensional interacting electron gas in a quantizing magnetic field. We show that the observed pseudogap in the density of states can be understood as the result of an infrared…
The predictive capability of a plasma discharge model depends on accurate representations of electron-impact collision cross sections, which determine the key reaction rates and transport properties of the plasma. Although many cross…
The electronic structure of ultra-small Au clusters on thin MgO/Ag(001) films has been analyzed by scanning tunneling spectroscopy and density functional theory. The clusters exhibit two-dimensional (2D) quantum well states, whose shapes…
We study the fatigue fracture of disordered materials by means of computer simulations of a discrete element model. We extend a two-dimensional fracture model to capture the microscopic mechanisms relevant for fatigue, and we simulate the…
Ab initio modeling of conical intersection dynamics is crucial for various photochemical, photophysical, and biological processes. However, adiabatic electronic states obtained from electronic structure computations involve random phases,…