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Thermodynamic equilibrium can be sometimes reached at the interaction between metal and oxide melts in high temperature welding and metallurgical processes. Calculation of equilibrium phase composition is also one of the stages (along with…
Classical Monte Carlo algorithms can theoretically be sped up on a quantum computer by employing amplitude estimation (AE). To realize this, an efficient implementation of state-dependent functions is crucial. We develop a straightforward…
The bidomain model is widely used in electro-cardiology to simulate spreading of excitation in the myocardium and electrocardiograms. It consists of a system of two parabolic reaction diffusion equations coupled with an ODE system. Its…
We present a new optimization-based method for atomistic-to-continuum (AtC) coupling. The main idea is to cast the coupling of the atomistic and continuum models as a constrained optimization problem with virtual Dirichlet controls on the…
We present a new variant of the geometry reconstruction approach for the formulation of atomistic/continuum coupling methods (a/c methods). For multi-body nearest-neighbour interactions on the 2D triangular lattice, we show that patch test…
A new numerical approach is proposed for the simulation of coupled three-dimensional and one-dimensional elliptic equations (3D-1D coupling) arising from dimensionality reduction of 3D-3D problems with thin inclusions. The method is based…
In this work, we present a parallel, fully-distributed finite element numerical framework to simulate the low-frequency electromagnetic response of superconducting devices, which allows to efficiently exploit HPC platforms. We select the…
Concurrent multiscale methods play an important role in modeling and simulating materials with defects, aiming to achieve the balance between accuracy and efficiency. Atomistic-to-continuum (a/c) coupling methods, a typical class of…
Background:Typically, proteins perform key biological functions by interacting with each other. As a consequence, predicting which protein pairs interact is a fundamental problem. Experimental methods are slow, expensive, and may be error…
Understanding associations between paired high-dimensional longitudinal datasets is a fundamental yet challenging problem that arises across scientific domains, including longitudinal multi-omic studies. The difficulty stems from the…
The prediction of a dielectric breakdown in a high-voltage device is based on criteria that evaluate the electric field along field lines. Therefore it is necessary to efficiently compute the electric field at arbitrary points in space. A…
Computer experiments with quantitative and qualitative inputs are widely used to study many scientific and engineering processes. Much of the existing work has focused on design and modeling or process optimization for such experiments.…
The auxiliary-field quantum Monte Carlo (AFQMC) method provides a computational framework for solving the time-independent Schroedinger equation in atoms, molecules, solids, and a variety of model systems by stochastic sampling. We…
An iteration-free method of domain decomposition is considered for approximate solving a boundary value problem for a second-order parabolic equation. A standard approach to constructing domain decomposition schemes is based on a partition…
Accurate representation of interfaces and flux exchange is vital for coupled multiphysics simulations across a broad range of applications. Currently, coupling approaches are limited by the underlying discretization or to specific physical…
The regions of validity of the Markov approximation for the coupling of atoms out of an atomic trap are determined. We consider radio-frequency output coupling in the presence of gravity and collisional repulsion, and Raman output coupling.…
We consider finite element methods of multiscale type to approximate solutions for two-dimensional symmetric elliptic partial differential equations with heterogeneous $L^\infty$ coefficients. The methods are of Galerkin type and follow the…
Recognizing the need for explainable AI (XAI) approaches to enable the successful integration of AI-based ECG prediction models (AI-ECG) into clinical practice, we introduce a framework generating \textbf{Co}unter\textbf{F}actual…
Predicting effective thermal conductivity by solving a Partial Differential Equation (PDE) defined on a high-resolution Representative Volume Element (RVE) is a computationally intensive task. In this paper, we tackle the task by proposing…
Rigorous computer simulations of propagating electromagnetic fields have become an important tool for optical metrology and design of nanostructured optical components. A vectorial finite element method (FEM) is a good choice for an…