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Electronic structures of a superconductor without inversion symmetry, LaPdSi3, and its non-superconducting counterpart, LaPdGe3, have been calculated employing the full-potential local-orbital method within the density functional theory.…
Cardiac electrophysiology (CEP) simulations are increasingly used for understanding cardiac arrhythmias and guiding clinical decisions. However, these simulations typically require high-performance computing resources with numerous CPU…
This work aims to provide a computational model that can describe the complex behaviour of refractory industrial components under working conditions. Special attention is given to the asymmetric tension-compression behaviour and its…
Semiconductor devices are scaled down to the level which constituent materials are no longer considered continuous. To account for atomistic randomness, surface effects and quantum mechanical effects, an atomistic modeling approach needs to…
We present a novel computational framework to simulate the electromechanical response of self-sensing carbon nanotube (CNT)-based composites experiencing fracture. The computational framework combines electrical-deformation-fracture finite…
The homogenized harmonic balance finite element (FE) method enables efficient nonlinear eddy-current simulations of 3-D devices with lamination stacks by combining the harmonic balance method with a frequency-domain-based homogenization…
This paper introduces SiQAD, a computer-aided design tool enabling the rapid design and simulation of atomic silicon dangling bond quantum dot patterns capable of computational logic. Several simulation tools are included, each able to…
With the growing maturity of additive manufacturing, the fabrication of architected or lattice-based metamaterials has become a reality for industrial applications. These materials combine lightweight design with tailored mechanical…
Numerical simulation of multiphase compositional flow in fractured porous media, when all the species can transfer between the phases, is a real challenge. Despite the broad applications in hydrocarbon reservoir engineering and hydrology, a…
The Finite Element Method (FEM) is a powerful computational tool for solving partial differential equations (PDEs). Although commercial and open-source FEM software packages are widely available, an independent implementation of FEM…
Hybrid density functional approximations (DFAs) offer compelling accuracy for ab initio electronic-structure simulations of molecules, nanosystems, and bulk materials, addressing some deficiencies of computationally cheaper, frequently used…
Dynamic quantum circuits with mid-circuit measurement and classical feedforward are essential for near-term algorithms such as error mitigation, adaptive phase estimation, and Variational Quantum Eigensolvers (VQE), yet transpiling these…
To obtain room temperature ferromagnetic semiconductors is one of big challenges in science, and also premises essentially to realize room temperature quantum anomalous Hall effect (QAHE), both of which are quite expected for a long time.…
This paper presents a new finite element (FE) formulation for liquid shells that is based on an explicit, 3D surface discretization using $C^1$-continuous finite elements constructed from NURBS interpolation. Both displacement-based and…
For efficient hardware-accelerated simulations of quantum circuits, we can define hardware-specific quantum-circuit transformations. We use a functional programming approach to create a quantum-circuit analysis and transformation method…
This article provides an overview, primarily from an experimental perspective, of recent progress and future prospects in using helium to realize a range of quantum materials of generic interest, by "top-down" and "bottom-up"…
The estimation of losses in high-temperature superconductors (HTS) is fundamental during the design of superconducting devices since losses can strongly influence the cooling system requirements and operating temperature. Typically, 2D…
The realistic modelling of medical interventions is the key requirement for development of high-fidelity medical simulators. In this work, a parameterized model suitable for real-time haptic feedback of needle interaction with tissue has…
The finite element simulation of dynamic wetting phenomena, requiring the computation of flow in a domain confined by intersecting a liquid-fluid free surface and a liquid-solid interface, with the three-phase contact line moving across the…
We describe a quantum simulator for the Hubbard--Holstein model (HHM), comprising two dressed Rydberg atom species held in a monolayer by independent painted potentials, predicting that boson-mediated preformed pairing, and…