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Electronic transitions involving core-level orbitals offer a localized, atomic-site and element specific peek window into statistical systems such as molecular liquids. Although formally understood, the complex relation between structure…
The construction of computer models (mathematical models implemented in computer codes), with respect to observed phenomena, is usually undertaken by building different variants depending on modeller sensibility, and choosing the one…
We present a foundational, scalable algorithm architecture for processing data from aperture synthesis radio telescopes. The analysis leading to the architecture is rooted in the theory of aperture synthesis, signal processing and numerical…
This paper applies topology optimisation to the design of structures with periodic microstructural details without length scale separation, i.e. considering the complete macroscopic structure and its response, while resolving all…
Molecular dynamics simulations are indispensable for exploring the behavior of atoms and molecules. Grounded in quantum mechanical principles, quantum molecular dynamics provides high predictive power but its computational cost is dominated…
A family of low-complexity detection schemes based on channel matrix puncturing targeted for large multiple-input multiple-output (MIMO) systems is proposed. It is well-known that the computational cost of MIMO detection based on QR…
Numerous multi- or high-dimensional indexes with distinct advantages have been proposed on various platforms to meet application requirements. To achieve higher-performance queries, most indexes employ enhancement methods, including…
Over the past decades, the performance design of closed-chain legged mechanisms (CLMs) has not been adequately addressed. Most existing design methodologies have predominantly relied on trajectory synthesis, which inadvertently prioritizes…
Unlike conventional converters, modular multilevel converter (MMC) has a higher switching frequency -- which has direct implication on important parameters like converter loss and reliability -- mainly due to increased number of switching…
Adaptive multilevel finite element methods are developed and analyzed for certain elliptic systems arising in geometric analysis and general relativity. This class of nonlinear elliptic systems of tensor equations on manifolds is first…
Determining the optimal number and identity of structural clusters from an ensemble of molecular configurations continues to be a challenge. Recent structural clustering methods have focused on the use of internal coordinates due to the…
Quantum computation consists of a quantum state corresponding to a solution, and measurements with some observables. To obtain a solution with an accuracy $\epsilon$, measurements $O(n/\epsilon^2)$ are required, where $n$ is the size of a…
On the path to exascale the landscape of computer device architectures and corresponding programming models has become much more diverse. While various low-level performance portable programming models are available, support at the…
We present a computer code written in C that is designed to simulate structure formation from collisionless matter. The code is purely grid-based and uses a recursively refined Cartesian grid to solve Poisson's equation for the potential,…
This work introduces an Adaptive Mesh Refinement (AMR) strategy for the topology optimization of structures made of discrete geometric components using the geometry projection method. Practical structures made of geometric shapes such as…
Many biochemical applications such as molecular property prediction require models to generalize beyond their training domains (environments). Moreover, natural environments in these tasks are structured, defined by complex descriptors such…
The cost- and memory-efficient numerical simulation of coupled volume-based multi-physics problems like flow, transport, wave propagation and others remains a challenging task with finite element method (FEM) approaches. Goal-oriented space…
The Versatile Video Coding (VVC) standard significantly improves compression efficiency over its predecessor, HEVC, but at the cost of substantially higher computational complexity, particularly in intra-frame prediction. This stage employs…
Binary matrix-vector multiplication (BMVM) is a key operation in post-quantum cryptography schemes like the Classic McEliece cryptosystem. Conventional computing architectures incur significant energy efficiency loss due to data movement of…
Multiscale Models are known to be successful in uncovering and analyzing the structures in data at different resolutions. In the current work we propose a feature driven Reproducing Kernel Hilbert space (RKHS), for which the associated…