Computational Physics
Reduced-order models, such as latent dynamics models, are becoming mainstream for accelerating simulations for parameterized physical systems governed by nonlinear conservation laws. However, most existing latent dynamics frameworks suffer…
We analyze chemical short-range order in equiatomic fcc NiCoV using molecular-dynamics snapshots generated with a machine-learned interatomic potential. Radial distribution functions identify stable coordination shells, while shell-resolved…
We investigate functional expansion tallies as a reduced-basis representation for predicting inter-cycle correlations in Monte Carlo transport. Using an analytic two-dimensional isotropic scattering-chain benchmark with reflective…
Stochastic simulations can be generated from deterministic reaction-diffusion equations by discretising in space and time and interpreting coefficients in the resulting system of discretised equations as probabilities governing movement and…
Phase-field models have become a standard tool for simulating complex microstructure evolution in materials, but their application to engineering-scale components is often hindered by prohibitive computational costs arising from the need to…
A critical requirement for MITICA -- a full-scale prototype of the heating Neutral Beam Injectors hosted at the Consorzio RFX Neutral Beam Test Facility for the ITER experiment -- is the capability to withstand a continuous voltage of 1MV…
A central challenge in the analysis of first-order phase transitions is the identification of optimal reaction coordinates. In principle, the committor is the ideal choice; however, its computational cost has historically made it…
While the direct simulation Monte Carlo (DSMC) is a mainstream stochastic particle method for simulating rarefied gas flows, it incurs excessively high computational costs in the near continuum regime. As a hybrid acceleration approach…
Fatigue fracture in unidirectional fibre-reinforced composites is strongly mode dependent: transverse and off-axis cycling is governed by matrix and inter-fibre mechanisms, whereas fibre-aligned cycling activates a longitudinal channel with…
We present recent performance-oriented developments in WaterLily.jl, a scale-resolving incompressible flow solver written in pure Julia that runs seamlessly on CPUs and GPUs of any vendor. Supported by the newly added MPI-based parallelism,…
In semilocal density functionals the exchange potential decays too rapidly outside atoms and molecules and lacks the correct $-1/r$ tail; as a consequence, functionals from PBE to modern meta-GGAs such as SCAN support no bound Rydberg-like…
We present Hamiltonian Replica Exchange Transition Interface Sampling (HRETIS), a path sampling framework designed to efficiently sample rare events in systems with complex potential energy landscapes. HRETIS introduces a helper potential…
Compressible physical fields are widely present in the real physical world, but current artificial intelligence lacks an understanding mechanism for the non-differentiable features in compressible physical fields. Addressing the limitations…
Molecular dynamics is used to study radiation cascades in solid C60 under ambient conditions. Simulations are performed for Primary Knock-On Atom (PKA) energies from 0.1 to 1 keV, and cascades are sampled over many PKA directions to collect…
In this work, a path integral Monte Carlo (PIMC) algorithm for fictitious identical particles (FIP) is proposed by introducing a $\xi$-ensemble and performing PIMC simulations on the resulting $\xi$-ensemble partition function. The PIMC…
The paper is devoted to the study of the connection between the numerical dispersion arising in FDTD modeling of electromagnetic signal propagation in nondispersive homogeneous media optically different from vacuum and the Courant number in…
Free-energy surfaces govern the populations of metastable states and the barriers that control transitions between them, making their direct optimization a central challenge in molecular and materials design. In this work, we introduce…
The advection-diffusion equation is a fundamental model of transport phenomena in which mass conservation is an essential physical constraint. While classical schemes such as Crank-Nicolson preserve this property by construction,…
The development, tuning and operation of Monte Carlo event generators beyond the LHC era require vast amount of resources. In this study we investigate the sustainability of these software with a containerized set of tools (named…
Thermodynamic integration (TI) is a widely used approach for computing free energies and phase diagrams. However, TI calculations driven by machine learning interatomic potentials (MLIPs) remain technically challenging because they require…