Related papers: Numerical Analysis of the Multiple Scattering Theo…
Scanning Transmission Electron Microscopy (STEM) is a critical tool for imaging the properties of materials and biological specimens at atomic scale, yet our understanding of relevant electron beam damage mechanisms is incomplete. Recent…
In this tutorial paper, we formulate a two-dimensional integral-equation based method of moments approach for numerically computing the electromagnetic fields scattered from an azimuthally-rough dielectric cylinder or an axially-rough…
A simple Monte Carlo procedure is described for simulating the multiple scattering and absorption of electrons with the incident energy in the range 1-50 keV moving through a slab of uniformly distributed material of given atomic number,…
We review our recently developed electronic structure calculation methods used for the dynamics of large-scale solids or liquids with an efficient algorithm for large scale simultaneous linear equations. The electronic structure calculation…
An approach is developed, combining the ideas of quantum statistical mechanics and multichannel theory of scattering, for treating statistical systems whose constituents can possess different bound states realized as compact clusters. The…
It is shown that the atom-molecule collision problem in the presence of an external electric field can be solved using the total angular momentum representation in the body-fixed coordinated frame, leading to a computationally efficient…
We derived a number of numerical methods to treat biomolecular systems with multiple time scales. Based on the splitting of the operators associated with the slow-varying and fast-varying forces, new multiple time-stepping (MTS) methods are…
Diffuse scattering is a rich source of information about disorder in crystalline materials, which can be modelled using atomistic techniques such as Monte Carlo and molecular dynamics simulations. Modern X-ray and neutron scattering…
Unimolecular evaporation in rotating atomic clusters is investigated using phase space theory (PST) and molecular dynamics simulations. The rotational densities of states are calculated in the sphere+atom approximation, and analytical…
The application of molecular dynamics (MD) simulations to the interpretation of Raman scattering spectra is hindered by inability of atomistic simulations to account for the dynamic evolution of electronic polarizability, requiring the use…
The Sierpinski Triangle (ST) is a fractal mathematical structure that has been used to explore the emergence of flat bands in lattices of different geometries and dimensions in condensed matter. Here we look into fractal features in the…
A general method is described for finding algebraic expressions for matrix elements of any one- and two-particle operator for an arbitrary number of subshells in an atomic configuration, requiring neither coefficients of fractional…
Despite the widespread use of Scanning Transmission Electron Microscopy (STEM) for observing the structure of materials at the atomic scale, a detailed understanding of some relevant electron beam damage mechanisms is limited. Recent…
Improvement of numerical methods for calculating charge transport quantities of materials from the Boltzmann transport equation (BTE) is important for prediction of material properties. In particular, techniques which allow for more…
We use numerial simulations to study the absorption and phase shift of surface-gravity waves caused by groups of magnetic flux tubes. The dependence of the scattering coefficients with the distance between the tubes and their positions is…
The eigenstate thermalization hypothesis provides a framework for understanding thermalization in isolated quantum many-body systems by characterizing statistical properties of local observables in energy eigenstates. Here we demonstrate…
The multislice method, which simulates the propagation of the incident electron wavefunction through a crystal, is a well-established method for analyzing the multiple scattering effects that an electron beam may undergo. The inclusion of…
The concepts of probability, statistics and stochastic theory are being successfully used in structural engineering. Markov Chain modelling is a simple stochastic process model that has found its application in both describing stochastic…
MSS is an algorithm to determine the radii and positions of spheres that fill a given volume. In the context of granular materials, MSS is a particle generator for DEM simulations of complex-shaped particles. Here, each particle of a given…
Scattering of electromagnetic waves in billiard-like systems has become a standard experimental tool of studying properties associated with Quantum Chaos. Random Matrix Theory (RMT) describing statistics of eigenfrequencies and associated…