Related papers: An adaptive preconditioning scheme for the self-co…
We study the effect of Stacking Fault Energy (SFE) on the deformation behaviour of copper and copper-aluminium alloys using Molecular Dynamics (MD) simulation. We find that both yield stress and the magnitude of stress drop at yield…
This work presents, to the best of the authors' knowledge, the first generalizable and fully data-driven adaptive framework designed to stabilize deep learning (DL) autoregressive forecasting models over long time horizons, with the goal of…
We analyze optimal complexity of adaptive finite element methods (AFEMs) for general second-order linear elliptic partial differential equations (PDEs) in the Lax-Milgram setting. To this end, we formulate an adaptive algorithm which steers…
A two-step preconditioned iterative method based on the Hermitian/Skew-Hermitian splitting is applied to the solution of nonsymmetric linear systems arising from the Finite Element approximation of convection-diffusion equations. The…
We introduce quantitative and robust tools to control the numerical accuracy in simulations performed using the Multiscale Finite Element Method (MsFEM). First, we propose a guaranteed and fully computable a posteriori error estimate for…
Fractional diffusion equations (FDEs) are a mathematical tool used for describing some special diffusion phenomena arising in many different applications like porous media and computational finance. In this paper, we focus on a…
We present an accurate, efficient and massively parallel finite-element code, DFT-FE, for large-scale ab-initio calculations (reaching $\sim 100,000$ electrons) using Kohn-Sham density functional theory (DFT). DFT-FE is based on a local…
We propose a novel adaptive damping algorithm for the self-consistent field (SCF) iterations of Kohn-Sham density-functional theory, using a backtracking line search to automatically adjust the damping in each SCF step. This line search is…
Carbon fiber-reinforced composites (CFRC) are pivotal in advanced engineering applications due to their exceptional mechanical properties. A deep understanding of CFRC behavior under mechanical loading is essential for optimizing…
We test the performance of the Polarizable Embedding Variational Quantum Eigensolver Self-Consistent-Field (PE-VQE-SCF) model for computing electric field gradients with comparisons to conventional complete active space…
Adaptive optics (AO) system performance is improved using post-processing techniques, such as point spread function (PSF) deconvolution. The PSF estimation involves characterization of the different wavefront (WF) error sources in the AO…
This article focuses on the development of high-order energy stable schemes for the multi-length-scale incommensurate phase-field crystal model which is able to study the phase behavior of aperiodic structures. These high-order schemes…
This article focuses on the development of high-order energy stable schemes for the multi-length-scale incommensurate phase-field crystal model which is able to study the phase behavior of aperiodic structures. These high-order schemes…
We present a self consistent field approach (SCF) within the Adaptive Derivative-Assembled Problem-Tailored Ansatz Variational Quantum Eigensolver (ADAPT-VQE) framework for efficient quantum simulations of chemical systems on near-term…
In this paper an even higher-order compact GKS up to sixth order of accuracy will be constructed for the shock and acoustic wave computation on unstructured mesh. The compactness is defined by the physical domain of dependence for an…
The computational efficiency and rapid convergence of fast Fourier transform (FFT)-based solvers render them a powerful numerical tool for periodic cell problems in multiscale modeling. On regular grids, they tend to outperform traditional…
Ensemble Kalman Inversion (EKI) has been proposed as an efficient method for the approximate solution of Bayesian inverse problems with expensive forward models. However, when applied to the Bayesian inverse problem EKI is only exact in the…
We propose a two-level iterative scheme for solving general sparse linear systems. The proposed scheme consists of a sparse preconditioner that increases the skew-symmetric part and makes the main diagonal of the coefficient matrix as close…
The convergence property of a stochastic algorithm for the self-consistent field (SCF) calculations of electron structures is studied. The algorithm is formulated by rewriting the electron charges as a trace/diagonal of a matrix function,…
In this work, we focus on the development of the particle-in-cell scheme and the application to the studies of Alfv\'en waves and energetic particle physics in tokamak plasmas. The $\delta f$ and full $f$ schemes are formulated on the same…