Computational Physics
A major challenge in materials science is the determination of the structure of nanometer sized objects. Here we present a novel approach that uses a generative machine learning model based on diffusion processes that is trained on 45,229…
Background. Wildfire research uses ensemble methods to analyze fire behaviors and assess uncertainties. Nonetheless, current research methods are either confined to simple models or complex simulations with limits. Modern computing tools…
In recent years, the realm of crystalline materials has witnessed a surge in the development of generative models, predominantly aimed at the inverse design of crystals with tailored physical properties. However, spatial symmetry, which…
This manuscript presents a comparative analysis of two software packages, MC X-ray and PENELOPE, focusing on their accuracy and efficiency in simulating k-ratios for binary compounds and comparing their spectra with experimental data for…
The accurate modelling of structural dynamics is crucial across numerous engineering applications, such as Structural Health Monitoring (SHM), seismic analysis, and vibration control. Often, these models originate from physics-based…
Neutron-Transformer Reflectometry and Advanced Computation Engine (N-TRACE ), a neural network model using transformer architecture, is introduced for neutron reflectometry data analysis. It offers fast, accurate initial parameter…
We study the influence of analytical regularization used in the generalized function (distribution) space to the Tikhonov regularization procedure utilized in the different versions of Moore-Penrose's inversion. By introducing a new…
We present the Tensor Train Multiplication (TTM) algorithm for the elementwise multiplication of two tensor trains with bond dimension $\chi$. The computational complexity and memory requirements of the TTM algorithm scale as $\chi^3$ and…
The phonon Boltzmann transport equation (BTE) is widely used for describing multiscale heat conduction (from nm to $\mu$m or mm) in solid materials. Developing numerical approaches to solve this equation is challenging since it is a…
In nuclear reactors, Delayed Neutron Precursors (DNPs) are important for reactor safety and operation. In liquid nuclear fuels, DNPs are transported by the flow, and an advection-reaction balance equation for their concentration must be…
Surveys of computational science show that many scientists use languages like C and C++ in order to write code for scientific computing, especially in scenarios where performance is a key factor. In this paper, we seek to evaluate the use…
Pipelining is a design technique for logical circuits that allows for higher throughput than circuits in which multiple computations are fed through the system one after the other. It allows for much faster computation than architectures in…
The most rigorous physical description of non-equilibrium gas dynamics is rooted in the numerical solution of the Boltzmann equation. Yet, the large number of degrees of freedom and the wide range of both spatial and temporal scales render…
Many biological processes occur on time scales longer than those accessible to molecular dynamics simulations. Identifying collective variables (CVs) and introducing an external potential to accelerate them is a popular approach to address…
Surface roughness plays a crucial role in the accuracy of indentation experiments used to measure the elastic properties of materials. In this study, we present a computational analysis of how surface roughness, represented explicitly by…
The vector electric-field Helmholtz equation, containing cross-polarization terms, is factored to produce both pseudo-differential and exponential operator forms of a three-dimensional, one-way, vector, wave equation for propagation through…
Accurately determining the effective Hubbard parameter $(U_{eff})$ in Density Functional Theory plus U (DFT+U) remains a significant challenge, often relying on empirical methods or linear response theory, which frequently fail to predict…
Accurate simulations of sound propagation in narrow geometries need to account for viscous and thermal losses. In this respect, effective boundary conditions that model viscothermal losses in frequency-domain acoustics have recently gained…
Time domain simulations of electromagnetic problems are highly valuable in engineering applications, as they allow for the analysis of transient behavior and broadband responses. These simulations utilize time stepping schemes, where each…
In molecular physics, it is often necessary to average over the orientation of molecules when calculating observables, in particular when modelling experiments in the liquid or gas phase. Evaluated in terms of Euler angles, this is closely…