计算物理
Thermodynamically consistent models in continuum physics, i.e. models which satisfy the first and second laws of thermodynamics, may be expressed using the metriplectic formalism. In this work, we leverage the structures underlying this…
In volume-filtered Euler-Lagrange simulations of particle-laden flows, the fluid forces acting on a particle are estimated using reduced models, which rely on the knowledge of the local undisturbed flow for that particle. Since the two-way…
The Virtual Research Environment is an analysis platform developed at CERN serving the needs of scientific communities involved in European Projects. Its scope is to facilitate the development of end-to-end physics workflows, providing…
Photocatalytic reactions often exhibit fast kinetics and high product selectivity, qualities which are desirable but difficult to achieve simultaneously in thermally driven processes. However, photo-driven mechanisms are poorly understood…
The high cost of sequential time integration is one major constraint that limits the speedup of a time-parallel algorithm like the Parareal algorithm due to the difficulty of coarsening time steps in a stiff numerical problem. To address…
In this work, we introduce the Equivariance Seeker Model (ESM), a data-driven method for discovering the underlying finite equivariant symmetry group of an arbitrary function. ESM achieves this by optimizing a loss function that balances…
Acoustic cavitation threshold charts are used to map between acoustic parameters (mainly intensity and frequency) and different regimes of acoustic cavitation. The two main regimes are transient cavitation, where a bubble collapses, and…
In the past decade, detection of THz radiation by plasma-wave-assisted frequency mixing in antenna-coupled field-effect transistors (TeraFETs) -- implemented in various semiconductor material systems (Si CMOS, GaN/AlGaN, GaAs/AlGaAs,…
Density functional theory has become the world's favorite electronic structure method, and is routinely applied to both materials and molecules. Here, we review recent attempts to use modern machine-learning to improve density functional…
In recent years, researchers have increasingly sought batteries as an efficient and cost-effective solution for energy storage and supply, owing to their high energy density, low cost, and environmental resilience. However, the issue of…
Accurate prediction of fracture toughness under complex loading conditions, like mixed mode I/II, is essential for reliable failure assessment. This paper aims to develop a machine learning framework for predicting fracture toughness and…
A Deep Learning approach is devised to estimate the elastic energy density $\rho$ at the free surface of an undulated stressed film. About 190000 arbitrary surface profiles h(x) are randomly generated by Perlin noise and paired with the…
Neutron noise in nuclear power reactors refers to the small fluctuations around the average neutron flux at steady state resulting from time-dependent perturbations inside the core. The neutron noise equations in the frequency domain can be…
Simulating long-range interactions remains a significant challenge for molecular machine learning potentials due to the need to accurately capture interactions over large spatial regions. In this work, we introduce FieldMACE, an extension…
In this study, we employed the non-equilibrium Green's function method combined with density functional theory to investigate the spin transport properties of the actinide sandwich phthalocyanine molecule U(Pc)2.This study aims to provide…
We develop convergence acceleration procedures that enable a gradient descent-type iteration method to efficiently simulate Hartree--Fock equations for atoms interacting both with each other and with an external potential. Our development…
We present a computationally efficient strategy that allows to simulate magnetization switching driven by spin-transfer torque in magnetic tunnel junctions within a micromagnetic model coupled with a matrix-based non-equilibrium Green's…
We present a finite element modelling approach for unidirectional Fused Filament Fabrication (FFF)-printed specimens under tensile loading. In this study, the focus is on the fracture behaviour, the goal is to simulate the mechanical…
Flexoelectricity, a coupling between strain gradients and electric polarization, has attracted significant interest due to its critical role in enhanced effects at small scales and its applicability across a diverse range of materials.…
Hybrid constitutive modeling integrates two complementary approaches for describing and predicting a material's mechanical behavior: purely data-driven black-box methods and physically constrained, theory-based models. While black-box…