Related papers: Dynamical continuum simulation of condensed matter…
In this article, an overview of Bayesian methods for sequential simulation from posterior distributions of nonlinear and non-Gaussian dynamic systems is presented. The focus is mainly laid on sequential Monte Carlo methods, which are based…
Quantum effects of lattice vibration play a major role in many physical properties of condensed matter systems, including thermal properties such as specific heat, structural phase transition, as well as phenomena such as quantum crystal…
Electron microscopy is a powerful tool for studying the properties of materials down to their atomic structure. In many cases, the quantitative interpretation of images requires simulations based on atomistic structure models. These…
Numerical Simulations are employed to create amorphous nano-films of a chosen thickness on a crystalline substrate which induces strain on the film. The films are grown by a vapor deposition technique which was recently developed to create…
High-density lithium plasmas are expected to be generated in the Inertial Confinement Fusion (ICF) reactor chamber due to energy deposition of the prompt X-rays and ion debris in the first wall. These dense plasmas are encountered in many…
The simulation of high-energy physics collision events is a key element for data analysis at present and future particle accelerators. The comparison of simulation predictions to data allows looking for rare deviations that can be due to…
The filtration of fluid in 2D porous medium is simulated by the molecular dynamics technique. The high concentration of fluid is created at the initial point in time and the number of fluid particles is investigated in all porous. The…
Non-classical non-linear waves exist in dense gases for large specific heats at pressures and temperatures of the order of critical point values. These waves behave precisely opposite to the classical non-linear waves, with inverted…
We construct the equation of state (EOS) of finite nuclei including surface and Coulomb effects in a Thomas-Fermi framework using a finite range, momentum and density dependent two-body interaction. We identify critical temperatures for…
Electronic density of states (DOS) is a key factor in condensed matter physics and material science that determines the properties of metals. First-principles density-functional theory (DFT) calculations have typically been used to obtain…
Core-collapse simulations of massive stars are performed using the equation of state (EOS) based on the microscopic variational calculation with realistic nuclear forces. The progenitor models with the initial masses of $15M_\odot$,…
It is plausible that the dark matter particles have non-gravitational interactions among themselves. If such self interactions are large enough, they could leave an imprint on the morphology of galaxies. These effects can be studied with…
Quantum molecular dynamic simulations have been employed to study the equation of state (EOS) of fluid helium under shock compressions. The principal Hugoniot is determined from EOS, where corrections from atomic ionization are added onto…
The structural relaxation of amorphous materials is described as arising from the superposition of elementary processes with varying activation energies. We show that it is possible to obtain the kinetic parameters of these processes from…
The real-time electronic dynamics on material surfaces is critically important to a variety of applications. However, their simulations have remained challenging for conventional methods such as the time-dependent density-functional theory…
High power lasers are used for a variety of manufacturing processes on time and length scales that cover many orders of magnitude and on different materials. The variety of processes achievable through laser-material interaction results…
Complex Gaussian basis sets are optimized to accurately represent continuum radial wavefunctions over the whole space. First, attention is put on the technical ability of the optimization method to get more flexible series of Gaussian…
Using molecular dynamics (MD) simulation, we investigate the mechanical response of silicon to high dose ion-irradiation. We employ a realistic and efficient model to directly simulate ion beam induced amorphization. Structural properties…
It is by now well-known that ground states of gapped one-dimensional (1d) quantum-many body systems with short-range interactions can be studied efficiently using classical computers and matrix product state techniques. A corresponding…
Several methods are constructed for large-scale electronic structure calculations. Test calculations are carried out with up to 10^7 atoms. As an application, cleavage process of silicon is investigated by molecular dynamics simulation with…