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Palladium hydride is a model system for studying metal-hydrogen interactions. Yet, its bulk electronic structure has proven difficult to directly probe, with most studies to date limited to surface-sensitive photoelectron spectroscopy…
Fluid-particle systems are very common in many natural processes and engineering applications. However, accurately and efficiently modelling fluid-particle systems with complex particle shapes is still a challenging task. Here, we present a…
In this article we consider the widely used immersed finite element method (IFEM), in both explicit and implicit form, and its relationship to our more recent one-field fictitious domain method (FDM). We review and extend the formulation of…
A parallel implementation of an eigensolver designed for electronic structure calculations is presented. The method is applicable to computational tasks that solve a sequence of eigenvalue problems where the solution for a particular…
In this article we present a novel staggered semi-implicit hybrid finite-volume/finite-element (FV/FE) method for the resolution of weakly compressible flows in two and three space dimensions. The pressure-based methodology introduced in…
Exploratory simulations of Bose-Fermi mixtures on the three-dimensional optical lattice at finite temperature are performed by adopting the lattice quantum chromodynamics technique. We analyze the bosonic superfluid transition and its…
Computational homogenization is the gold standard for concurrent multi-scale simulations (e.g., FE2) in scale-bridging applications. Experimental and synthetic material microstructures are often represented by 3D image data. The…
We have recently developed a breakthrough methodology for rapidly computing entropy in both solids and liquids by integrating a multiscale entropy approach (known as zentropy theory) with molecular dynamics (MD) simulations. This approach…
Quantitative simulation of electronic structure of solids requires treating local and non-local electron correlations on an equal footing. We present a new ab initio formulation of Green's function embedding which, unlike dynamical…
The most advanced techniques using fault-tolerant quantum computers to estimate the ground-state energy of a chemical Hamiltonian involve compression of the Coulomb operator through tensor factorizations, enabling efficient block-encodings…
Computational Fluid Dynamics simulations are crucial in industrial applications but require extensive computational resources, particularly for extreme turbulent regimes. While classical digital approaches remain the standard, quantum…
In fractured natural formations, the equations governing fluid flow and geomechanics are strongly coupled. Hydrodynamical properties depend on the mechanical configuration, and they are therefore difficult to accurately resolve using…
Hybrid beamforming (HB) has been widely studied for reducing the number of costly radio frequency (RF) chains in massive multiple-input multiple-output (MIMO) systems. However, previous works on HB are limited to a single user equipment…
This study investigates the integration of machine learning (ML) and data assimilation (DA) techniques, focusing on implementing surrogate models for Geological Carbon Storage (GCS) projects while maintaining high fidelity physical results…
In this work, we derive a multi-fragment real-time extension of projected density matrix embedding theory (pDMET) designed to treat non-equilibrium electron dynamics in strongly correlated systems. As in the previously developed static…
The interaction of plasma with magnetic field in the partially ionised solar atmosphere is frequently modelled via a single-fluid approximation, which is valid for the case of a strongly coupled collisional media, such as solar photosphere…
The real-space multiple-scattering (RSMS) approach is applied to model non-resonant inelastic scattering from deep core electron levels over a broad energy spectrum. This approach is applicable to aperiodic or periodic systems alike and…
Real-time fluid and aeroacoustic simulation on complex surfaces can have interactive applications - from globe-based weather visualizations to immersive computer games with physically accurate wind and sound. However, conventional…
Molecular fragment or embedding methods are powerful techniques for overcoming scalability limitations in electronic structure theory by dividing large molecular systems into individual units that are small enough to be treated using…
Density-functional theory (DFT) has become the workhorse of modern computational chemistry, with dispersion corrections such as the exchange-hole dipole moment (XDM) model playing a key role in high-accuracy modelling of large-scale…