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In this paper, the validity and accuracy of three interatomic potentials and the continuum shell model of Ghaffari and Sauer [1] are investigated. The mechanical behavior of single-layered graphene sheets (SLGSs) under uniaxial stretching,…
The efficient and accurate simulation of material systems with defects using atomistic- to-continuum (a/c) coupling methods is a topic of considerable interest in the field of computational materials science. To achieve the desired balance…
We examine the problem of time delay estimation, or temporal calibration, in the context of multisensor data fusion. Differences in processing intervals and other factors typically lead to a relative delay between measurement updates from…
Two-level domain decomposition preconditioners lead to fast convergence and scalability of iterative solvers. However, for highly heterogeneous problems, where the coefficient function is varying rapidly on several possibly non-separated…
Graphene field-effect transistors (GFETs) are experimental devices which are increasingly seeing commercial and research applications. Simulation and modelling forms an important stage in facilitating this transition, however the majority…
This paper studies multiplicative inflation: the complementary scaling of the state covariance in the ensemble Kalman filter (EnKF). Firstly, error sources in the EnKF are catalogued and discussed in relation to inflation; nonlinearity is…
The paper investigates a variant of semi-implicit spectral deferred corrections (SISDC) in which the stiff, fast dynamics correspond to fast propagating waves ("fast-wave slow-wave problem"). We show that for a scalar test problem with two…
The convergence rates of iterative methods for solving a linear system $\mathbf{A} x = b$ typically depend on the condition number of the matrix $\mathbf{A}$. Preconditioning is a common way of speeding up these methods by reducing that…
We discuss analytically and numerically the propagation and energy transmission of electromagnetic waves caused by the coupling of surface plasmon polaritons (SPPs) between two spatially separated layers of 2D materials, such as graphene,…
Discrete normalizing flows are promising generative models with advantages such as analytical log-likelihood computation and end-to-end training. However, the architectural constraints to ensure invertibility and tractable Jacobian…
In the present work, a generative deep learning framework combining a Co-optimized Variational Autoencoder (Co-VAE) architecture with quantitative structure-property relationship (QSPR) techniques is developed to enable accelerated inverse…
The search for new materials, based on computational screening, relies on methods that accurately predict, in an automatic manner, total energy, atomic-scale geometries, and other fundamental characteristics of materials. Many…
GPR full-waveform inversion optimizes the subsurface property model iteratively to match the entire waveform information. However, the model gradients derived from wavefield continuation often contain errors, such as ghost values and…
A method of adapting smoothed particle hydrodynamics (SPH) with periodic boundary conditions for use with the special purpose device GRAPE is presented. GRAPE (GRAvity PipE) solves the Poisson and force equations for an N-body system by…
A multifield asymptotic homogenization technique for periodic thermo-diffusive elastic materials is provided in the present study. Field equations for the first-order equivalent medium are derived and overall constitutive tensors are…
First-principles alloy theory is used to establish the $\gamma$-surface of Fe-Cr-Ni alloys as function of chemical composition and temperature. The theoretical stacking fault energy (SFE) versus chemistry and temperature trends agree well…
In this work, we study the numerical approximation of a class of singular fully coupled forward backward stochastic differential equations. These equations have a degenerate forward component and non-smooth terminal condition. They are…
This paper introduces an effcient class of adaptive stencil extension reconstruction methods based on a discontinuity feedback factor, addressing the challenges of weak robustness and high computational cost in high-order schemes,…
It is important to develop fast yet accurate numerical methods for seismic wave propagation to characterize complex geological structures and oil and gas reservoirs. However, the computational cost of conventional numerical modeling…
We propose a time-adaptive predictor/multi-corrector method to solve hyperbolic partial differential equations, based on the generalized-$\alpha$ scheme that provides user-control on the numerical dissipation and second-order accuracy in…