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The Electric Field Integral Equation (EFIE) is notorious for its ill-conditioning both in frequency and h-refinement. Several techniques exist for fixing the equation conditioning problems based on hierarchical strategies, Calderon…
We consider the parallel-in-time solution of hyperbolic partial differential equation (PDE) systems in one spatial dimension, both linear and nonlinear. In the nonlinear setting, the discretized equations are solved with a preconditioned…
We describe a methodology for designing efficient parallel and distributed scientific software. This methodology utilizes sequences of mechanizable algebra--based optimizing transformations. In this study, we apply our methodology to the…
A large share of today's HPC workloads is used for Ab-Initio Molecular Dynamics (AIMD) simulations, where the interatomic forces are computed on-the-fly by means of accurate electronic structure calculations. They are computationally…
The Discrete Fourier Transform (DFT) is essential for various applications ranging from signal processing to convolution and polynomial multiplication. The groundbreaking Fast Fourier Transform (FFT) algorithm reduces DFT time complexity…
Edge devices are being deployed at increasing volumes to sense and act on information from the physical world. The discrete Fourier transform (DFT) is often necessary to make this sensed data suitable for further processing -- such as by…
We present a method of memory footprint reduction for FFT-based, electromagnetic (EM) volume integral equation (VIE) formulations. The arising Green's function tensors have low multilinear rank, which allows Tucker decomposition to be…
We propose a trainable-by-parts surrogate model for solving forward and inverse parameterized nonlinear partial differential equations. Like several other surrogate and operator learning models, the proposed approach employs an encoder to…
Time-space fractional Bloch-Torrey equations (TSFBTEs) are developed by some researchers to investigate the relationship between diffusion and fractional-order dynamics. In this paper, we first propose a second-order implicit difference…
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…
The iterative diagonalization of a sequence of large ill-conditioned generalized eigenvalue problems is a computational bottleneck in quantum mechanical methods employing a nonorthogonal basis for {\em ab initio} electronic structure…
Finite-element (FE) discretisations have emerged as a powerful real-space alternative to large-scale Kohn-Sham density functional theory (DFT) calculations, offering systematic convergence, excellent parallel scalability, while…
The utilization of periodic structures such as photonic crystals and metasurfaces is common for light manipulation at nanoscales. One of the most widely used computational approaches to consider them and design effective optical devices is…
Multiphysics simulation is critical for system-technology co-optimization (STCO) in chiplet-based design, but repeated finite-element solutions of PDE-governed problems are computationally expensive in parametric design exploration. This…
Mesoscopic models of the optical response of metals have emerged as fundamental building blocks in quantum plasmonics, in principle overcoming the computational bottlenecks of ab initio techniques by implementing aspects of the atomistic…
We present quantum algorithms, for Hamiltonians of linear combinations of local unitary operators, for Hamiltonian matrix-vector products and for preconditioning with the inverse of shifted reduced Hamiltonian operator that contributes to…
We propose an efficient algorithm for the evaluation of the potential and its gradient of gravitational/electrostatic $N$-body systems, which we call particle mesh multipole method (PMMM or PM$^3$). PMMM can be understood both as an…
Phase-field fracture models lead to variational problems that can be written as a coupled variational equality and inequality system. Numerically, such problems can be treated with Galerkin finite elements and primal-dual active set…
The Electric Field Integral Equation (EFIE) is a well-established tool to solve electromagnetic scattering problems. However, the development of efficient and easy to implement preconditioners remains an active research area. In recent…
Full-wave 3D electromagnetic simulations of complex planar devices, multilayer interconnects, and chip packages are presented for wide-band frequency-domain analysis using the finite difference integration technique developed in the PETSc…