计算物理
This study presents the numerical models used for the simulation of the large viscoplastic deformations that aluminium undergoes during the extrusion process in order to obtain industrial profiles. This study also gives examples of results…
Massively-parallel, distributed-memory algorithms for the Lagrangian particle hydrodynamic method [R. Samulyak, X. Wang, H.-C. Chen, Lagrangian particle method for compressible fluid dynamics, J. Comput. Phys., 362 (2018), 1-19] have been…
Isotope identification is a recurrent problem in gamma spectroscopy with high purity germanium detectors. In this work, new strategies are introduced to facilitate this type of analysis. Five criteria are used to identify the parent…
We consider the Bayesian calibration of models describing the phenomenon of block copolymer (BCP) self-assembly using image data produced by microscopy or X-ray scattering techniques. To account for the random long-range disorder in BCP…
The conditioning and accuracy of various inverse surface-source formulations are investigated. First, the normal systems of equations are discussed. Second, different implementations of the zero-field condition are analyzed regarding their…
Avoiding over-pressurization in subsurface reservoirs is critical for applications like CO2 sequestration and wastewater injection. Managing the pressures by controlling injection/extraction are challenging because of complex heterogeneity…
A mimetic spectral element discretization, utilizing a novel Galerkin projection Hodge star operator, of the macroscopic Maxwell equations in Hamiltonian form is presented. The idea of splitting purely topological and metric dependent…
This is an introductory machine-learning course specifically developed with STEM students in mind. Our goal is to provide the interested reader with the basics to employ machine learning in their own projects and to familiarize themself…
Lower-dimensional TMDC materials are suitable for thermoelectric applications for their specific quantum confinement and being distinct in the density of states (DOS). Here we investigated thermoelectric parameters of the 2D TMDC monolayer…
Transcendental functions, such as exponentials and logarithms, appear in a broad array of computational domains: from simulations in curvilinear coordinates, to interpolation, to machine learning. Unfortunately they are typically expensive…
An analytic iteration sequence based on the extension of the BLUES (Beyond Linear Use of Equation Superposition) function method to partial differential equations (PDEs) with second-order time derivatives is studied. The original…
One of the most striking draw-backs of standard lattice gas methods over lattice Boltzmann methods is a much more limited range of transport parameters that can be achieved. It is common for lattice Boltzmann methods to use over-relaxation…
N-body simulations and trajectory analysis rely on the calculation of attributes that depend on pairwise particle distances within a cutoff. Interparticle potential energies, forces, distribution functions, neighbor lists, and…
Molecular dynamics simulations are a cornerstone in science, allowing to investigate from the system's thermodynamics to analyse intricate molecular interactions. In general, to create extended molecular trajectories can be a…
We provide Python tools enabling numerical simulation and analysis of the propagation dynamics of ultrashort laser pulses in nonlinear waveguides. The modeling approach is based on the widely used generalized nonlinear Schr\"odinger…
Molecular dynamics simulations, with full Coulomb interaction and self-consistent field emission, are used to examine mutual space-charge interactions between beams originating from several emitter areas, in a planar infinite diode. The…
Compared to other symplectic integrators (the Wisdom and Holman map and its higher order generalizations) that also take advantage of the hierarchical nature of the motion of the planets around the central star, our methods require solving…
Modeling plasma accelerators is a computationally challenging task and the quasi-static particle-in-cell algorithm is a method of choice in a wide range of situations. In this work, we present the first performance-portable, quasi-static,…
The performance of numerical micromagnetic models is limited by the demagnetizing field computation, which typically accounts for the majority of the computation time. For magnetization dynamics simulations explicit evaluation methods are…
Sulfide-based glasses and glass-ceramics showing high ionic conductivities and excellent mechanical properties are considered as promising solid-state electrolytes. Nowadays, the computational material techniques with the advantage of low…