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The development of novel materials in recent years has been accelerated greatly by the use of computational modelling techniques aimed at elucidating the complex physics controlling microstructure formation in materials, the properties of…
We have built an integrated computational platform for material properties at extreme conditions, ProME (Professional Materials at Extremes) v1.0, which enables integrated calculations for multicomponent alloys, covering high temperatures…
We extend the weighted ensemble (WE) path sampling method to perform rigorous statistical sampling for systems at steady state. The straightforward steady-state implementation of WE is directly practical for simple landscapes, but not when…
We consider the variable-exponent Abel kernel and demonstrate its multiscale nature in modeling crossover dynamics from the initial quasi-exponential behavior to long-term power-law behavior. Then we apply this to an integro-differential…
We introduce ABEL, the Adaptable Beginning-to-End Linac simulation framework developed for agile design studies of plasma-based accelerators and colliders. ABEL's modular architecture allows users to simulate particle acceleration across…
We briefly review the principles, mathematical bases, numerical shortcuts and applications of fast random walk (FRW) algorithms. This Monte Carlo technique allows one to simulate individual trajectories of diffusing particles in order to…
In this paper, we present a splitting algorithm to solve multicomponent transport models. These models are related to plasma simulations, in which we consider the local thermodynamic equilibrium and weakly ionised plasma-mixture models that…
We present a detailed benchmark comparing two state-of-the-art phase-field implementations for simulating alloy solidification under experimentally relevant conditions. The study investigates the directional solidification of Al-3wt%Cu…
Direct pore scale simulations of two-fluid flow on digital rock images provide a promising tool to understand the role of surface wetting phenomena on flow and transport in geologic reservoirs. We present computational protocols that mimic…
Bayesian statistical inference has become increasingly important for the analysis of observations from the Advanced LIGO and Advanced Virgo gravitational-wave detectors. To this end, iterative simulation techniques, in particular nested…
Multi-agent reinforcement learning (MARL) has been gaining extensive attention from academia and industries in the past few decades. One of the fundamental problems in MARL is how to evaluate different approaches comprehensively. Most…
The formation of microstructures in metallic alloys during hot metal forming involves simultaneous metallurgical complex phenomena. Traditional high-fidelity numerical frameworks used on the polycrystalline scale tend to focus on…
Analysing the dynamics of phase-changing liquid films is essential for enhancing the performance of thermal management systems. Still, direct simulation of the full governing equations is computationally expensive. To circumvent this…
Metasurfaces, consisting of large arrays of interacting subwavelength scatterers, pose significant challenges for general-purpose computational methods due to their large electric dimensions and multiscale nature. This paper introduces an…
Designing mutations to optimize protein thermostability remains challenging due to the complex relationship between sequence variations, structural dynamics, and thermostability, often assessed by \delta\delta G (the change in free energy…
We present a theoretical model and numerical optimization of double Bragg diffraction, a widely used technique in atom interferometry. We derive an effective two-level-system Hamiltonian based on the Magnus expansion in the so-called…
Programming current supercomputers efficiently is a challenging task. Multiple levels of parallelism on the core, on the compute node, and between nodes need to be exploited to make full use of the system. Heterogeneous hardware…
Engineering alloys generally exhibit multi-phase microstructures. For simulating their microstructure evolution during solid-state phase transformation, CALPHAD-guided multi-phase-field models coupled with micro-mechanics have proven to be…
We present Korali, an open-source framework for large-scale Bayesian uncertainty quantification and stochastic optimization. The framework relies on non-intrusive sampling of complex multiphysics models and enables their exploitation for…
We report on numerical simulations of the two-dimensional Blume-Capel ferromagnet embedded in the triangular lattice. The model is studied in both its first- and second-order phase transition regime for several values of the crystal field…