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Adoption of renewable energy is essential to address the challenge of climate change, but that necessitates energy storage technologies. Lithium-ion batteries, the most ubiquitous solution, are insufficient for large-scale applications, so…
Atomic scale simulations are a key element of modern science in that they allow to understand, and even predict, complex physical or chemical phenomena on the basis of the fundamental laws of nature. Among the different existing atomic…
We introduce a Monte Carlo integration-based Shooting and Bouncing Ray (SBR) algorithm for electromagnetic scattering, specifically targeting complex dielectric materials. Unlike traditional deterministic SBR methods, our approach is the…
In this work, the simulation of optical photons is carried out in an antineutrino detector module consisting of a plastic scintillator connected to light guides and photomultipliers on both ends, which is considered to be used for remote…
We introduce a novel, fast, and efficient generative model built upon scattering covariances, the most recent iteration of the scattering transforms statistics. This model is designed to augment by several orders of magnitude the number of…
Many spectral CT applications require accurate material decomposition. Existing material decomposition algorithms are often susceptible to significant noise magnification or, in the case of one-step model-based approaches, hampered by slow…
Computer simulation has become one of the most important tools in scientific research in many disciplines. Benefiting from the dynamical trajectories regulated by versatile interatomic interactions, various material properties can be…
We explore two complementary modifications of the hybridization-expansion continuous-time Monte Carlo method, aiming at large multi-orbital quantum impurity problems. One idea is to compute the imaginary-time propagation using a matrix…
Obtaining a rigorous and reliable method for linking computer simulations of polymer blends and composites at different length scales of interest is a highly desirable goal in soft matter physics. In this paper a multiscale modeling…
The scattering length density profile for a thin film structure can be determined uniquely if both modulus and phase of the reflection coefficient is known. Here, we describe a method for recovering the phase information which utilize a…
We present M-SPARC: MATLAB-Simulation Package for Ab-initio Real-space Calculations. It can perform pseudopotential spin-polarized and unpolarized Kohn-Sham Density Functional Theory (DFT) simulations for isolated systems such as molecules…
Neutron and X-ray scattering represent two state-of-the-art materials characterization techniques that measure materials' structural and dynamical properties with high precision. These techniques play critical roles in understanding a wide…
Novel Positron Emission Tomography system, based on plastic scintillators, is developed by the J-PET collaboration. In order to optimize geometrical configuration of built device, advanced computer simulations are performed. Detailed study…
Argon Gas Cluster-Ion Beam sources have become widely-used on x-ray photoelectron spectroscopy (XPS) and secondary ion mass spectrometry (SIMS) instruments in recent years, but there is little reference data on sputter yields in the…
We summarize semiclassical modeling methods, including drift-diffusion, kinetic transport equation and Monte Carlo simulation approaches, utilized in studies of spin dynamics and transport in semiconductor structures. As a review of the…
The udkm1Dsim toolbox is a collection of Python classes and routines to simulate the thermal, structural, and magnetic dynamics after laser excitation as well as the according X-ray scattering response in one-dimensional sample structures.…
Positron annihilation in solid state matter can be utilized to detect and identify open-volume defects. The momentum distribution of the annihilation radiation is an important observable in positron-based measurements, and can reveal…
The MUon Scattering Experiment, MUSE, at the Paul Scherrer Institute, Switzerland, investigates the proton charge radius puzzle, lepton universality, and two-photon exchange, via simultaneous measurements of elastic muon-proton and…
We present cmtj - a comprehensive simulation package that allows large-scale macrospin simulations for a variety of multilayer spintronics devices. Apart from conventional static simulations, such as magnetoresistance and magnetisation…
Complex soft matter systems can be efficiently studied with the help of adaptive resolution simulation methods, concurrently employing two levels of resolution in different regions of the simulation domain. The non-matching properties of…