Related papers: Numerical Analysis of the Multiple Scattering Theo…
Computational tools for characterizing electromagnetic scattering from objects with uncertain shapes are needed in various applications ranging from remote sensing at microwave frequencies to Raman spectroscopy at optical frequencies.…
Fundamental theories and practical methods for large-scale electronic structure calculations are given, in which the computational cost is proportional to the system size. Accuracy controlling methods for microscopic freedoms are focused on…
The transfer matrix formalism is widely used in modeling heat diffusion in layered structures.Due to an intrinsic numerical instability issue, which has not yet drawn enough attention to the heat transfer community,this formalism fails at…
We review our recently developed methods for large-scale electronic structure calculations, both in one-electron theory and many-electron theory. The method are based on the density matrix representation, together with the Wannier state…
The formalism of the scattering matrix is applied to describe the transmission properties of multilayered structures with deep variations of the refractive index and arbitrary arrangements of the layers. We show that there is an exact…
We describe two independent methods to calculate the angular distribution of muons after traversing a thick scatterer due to multiple Coulomb scattering. Both methods take into account the nuclear size effect. We demonstrate a necessity to…
It is possible to fabricate mesoscopic structures where at least one of the dimensions is of the order of de Broglie wavelength for cold electrons. By using semiconductors, composed of more than one material combined with a metal slip-gate,…
In previous papers of this series, we presented a formalism able to account for both statistical equilibrium of a multilevel atom and coherent and incoherent scatterings (partial redistribution). aims: This paper provides theoretical…
Multichannel quantum defect theory (MQDT) has been widely applied to resonant and non-resonant scattering in a variety of atomic collision processes. In recent years, the method has been applied to cold collisions with considerable success,…
An open source software package for simulating thermal neutron propagation in geometry is presented. In this system, neutron propagation can be treated by either the particle transport method or the ray-tracing method. Supported by an…
Scanning transmission electron microscopy (STEM) has become the technique of choice for quantitative characterization of atomic structure of materials, where the minute displacements of atomic columns from high-symmetry positions can be…
We present a formalism for the scattering of an arbitrary linear or acyclic branched structure build by joining mutually non-interacting arbitrary functional sub-units. The formalism consists of three equations expressing the structural…
With the growth of computational resources, the scope of electronic structure simulations has increased greatly. Artificial intelligence and robust data analysis hold the promise to accelerate large-scale simulations and their analysis to…
We developed a source detection algorithm based on the Minimal Spanning Tree (MST), that is a graph-theoretical method useful for finding clusters in a given set of points. This algorithm is applied to gamma-ray bidimensional images where…
Several methodologies are developed for large-scale atomistic simulations with fully quantum mechanical description of electron systems. The important methodological concepts are (i) generalized Wannier state, (ii) Krylov subspace and (iii)…
The scattering angle due to the target volume can be split into two interior angles in the tomographic setups based on the muon scattering, and we call this property as the triangular correlation where the sum of these two interior angles…
Multi-energy computed tomography (ME-CT) is an x-ray transmission imaging technique that uses the energy dependence of x-ray photon attenuation to determine the elemental composition of an object of interest. Mathematically, forward ME-CT…
Strong multiple scattering of the probe in scanning transmission electron microscopy (STEM) means image simulations are usually required for quantitative interpretation and analysis of elemental maps produced by electron energy-loss…
Materials with bespoke properties have long been identified by computational searches, and their experimental realisation is now coming within reach through autonomous laboratories. Scattering experiments are central to verifying the atomic…
We present application examples of a graphical method for the efficient construction of potential matrix elements in quantum physics or quantum chemistry. The simplicity and power of this method are illustrated through several examples. In…