Computational Physics
This work describes methodologies to successfully implement the Implicit Monte Carlo (IMC) scheme for thermal radiative transfer in reduced-precision floating-point arithmetic. The methods used can be broadly categorized into scaling…
Experimental extraction of $\beta$-shape functions, C(W), is challenging. Comparing different experimental $\beta$-shapes to each other and to those predicted by theory in a consistent manner is difficult. This difficulty is compounded when…
All simulation approaches eventually face limits in computational scalability when applied to large spatiotemporal domains. This challenge becomes especially apparent in molecular-level particle simulations, where high spatial and temporal…
The study of rare events is one of the major challenges in atomistic simulations, and several enhanced sampling methods towards its solution have been proposed. Recently, it has been suggested that the use of the committor, which provides a…
Symmetry considerations suggest that moire superlattices formed by twisted two-dimensional materials should preserve overall inversion symmetry. However, experiments consistently report robust ferroelectricity in systems such as twisted…
Density functional theory (DFT) is a fundamental method for simulating quantum chemical properties, but it remains expensive due to the iterative self-consistent field (SCF) process required to solve the Kohn-Sham equations. Recently, deep…
Modern parabolic equation (PE) methods for wave propagation rely on application of a variety of fractional-powered differential operators. Rational approximations of these operators need to properly map their spectra onto the complex plane,…
Despite prior advances in PINNs, significant challenges remain in localized solid mechanics problems because of the limitations of single network formulations in simultaneous resolution of smooth global responses and near-tip singularities,…
In this paper, the results of numerical experiments verifying a novel setup for laser beam profiling are presented. The experimental setup is based on infrared thermography and includes laser beam illuminating a thin metal plate. The method…
This paper proposes a novel numerical method based on Godunov Smoothed Particle Hydrodynamics for special relativistic fluid dynamics. Our method utilizes a Riemann solver to describe shock, enhancing accuracy in strong shock waves. The…
Meshfree particle methods, such as Smoothed Particle Hydrodynamics (SPH) and the Moving Particle Semi-Implicit (MPS) method, are widely used to simulate complex free-surface and multiphase flows. A key challenge in these methods is the…
The $O(N)$ stochastic propagation method, which relies on the numerical solution of the time-dependent Schr\"odinger equation using random initial states, is widely used in large-scale first-principles calculations. In this work, we…
QCMaquis is a quantum chemistry software package for general molecular structure calculations in a matrix product state/matrix product operator formalism of the density matrix renormalization group (DMRG). It supports a wide range of…
The Monte Carlo method is typically considered the gold standard for simulating reactor physics problems, as it does not require discretization of the phase space. This is not necessarily true though when simulating multigroup problems, as…
Results are presented for the numerical verification of a method devised to identify an unknown spatio-temporal distribution of heat flux that occurs at the surface of thin aluminum plate, as a result of pulsed, high-power laser beam…
Characterizing the temperature-dependent thermal conductivity is challenging because the property varies strongly with temperature and reliable heat flow measurement, not just temperature sensing, is difficult under experimental conditions.…
The nudged elastic band (NEB) method is one of the most widely used techniques for determining minimum-energy reaction pathways and activation barriers between known initial and final states. However, conventional implementations face steep…
The computational homogenization of elastoplastic polycrystals is a challenging task due to the huge number of grains required, their complicated interactions and due to the complexity of crystal plasticity models per se. Despite a few…
Predicting fracture load in laminated composites with stress raisers is challenging due to complex failure mechanisms such as delamination, fibre breakage, and matrix cracking, which are heavily influenced by fibre orientation, layup…
The diffusive transport of particles in anisotropic media is a fundamental phenomenon in computational, medical and biological disciplines. While deterministic models (partial differential equations) of such processes are well established,…