Related papers: A Computational Framework Integrating Physics-base…

Molecular dynamics (MD) simulation, which is considered an important tool for studying physical and chemical processes at the atomic scale, requires accurate calculations of energies and forces. Although reliable energies and forces can be…

Analysis of Electrochemical Impedance Spectroscopy (EIS) data for electrochemical systems often consists of defining an Equivalent Circuit Model (ECM) using expert knowledge and then optimizing the model parameters to deconvolute various…

The accurate treatment of electronic effects in multi-million atom simulations of radiation-induced collision cascades is crucial for reliable predictions of primary radiation damage. In this work, we explore the performance of a recently…

We present a new approach for the two-temperature molecular dynamics (MD) model for coupled simulations of electronic and phonon heat conduction in nanoscale systems. The proposed method uses a master equation to perform heat conduction of…

In this work we develop a simple equivalent circuit model (ECM) that predicts the spectral response of a lumped-element loaded single patterned layer reflective metasurface. The proposed ECM maintains accuracy across varying design…

Generative models for 3D molecular conformations must respect Euclidean symmetries and concentrate probability mass on thermodynamically favorable, mechanically stable structures. However, E(3)-equivariant diffusion models often reproduce…

In this paper, we take the first steps towards a novel unified framework for the analysis of perturbations in both the Time and Frequency domains. The identification of type and source of such perturbations is fundamental for monitoring…

Simulations of electrochemical double layer capacitors based on porous carbon electrodes, energy storage systems which accumulate and release energy through reversible ion adsorption at electrode/electrolyte interfaces, are often performed…

Efficient and accurate prediction of Multiphysics evolution across diverse cell geometries is fundamental to the design, management and safety of lithium-ion batteries. However, existing computational frameworks struggle to capture the…

Density functional theory (DFT) is one of the main methods in Quantum Chemistry that offers an attractive trade off between the cost and accuracy of quantum chemical computations. The electron density plays a key role in DFT. In this work,…

Realistic simulation of quantum materials is a central goal of quantum computation. Although quantum processors have advanced rapidly in scale and fidelity, it has remained unclear whether pre-fault-tolerant devices can perform…

The thesis focuses on various techniques to find an alternate approximation method that could be universally used for a wide range of CFD problems but with low computational cost and low runtime. Various techniques have been explored within…

In particle physics the simulation of particle transport through detectors requires an enormous amount of computational resources, utilizing more than 50% of the resources of the CERN Worldwide Large Hadron Collider Grid. This challenge has…

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…

This study examines the discharge behaviour of a cylindrical LiFeS2 cell to evaluate the parameters that can be used to predict and estimate the nonlinear dynamic response of a battery. A linear model is developed to simulate the discharge…

Advanced computational methods are being actively sought for addressing the challenges associated with discovery and development of new combinatorial material such as formulations. A widely adopted approach involves domain informed…

We derived an approximate non-linear interference (NLI) closed-form model (CFM), capable of handling a very broad range of optical WDM system scenarios. We tested the CFM over 8500 randomized C-band WDM systems, of which 6250 were…

Physicists at the Large Hadron Collider (LHC) rely on detailed simulations of particle collisions to build expectations of what experimental data may look like under different theory modeling assumptions. Petabytes of simulated data are…

A major challenge in the molecular simulation of electric double layer capacitors (EDLCs) is the choice of an appropriate model for the electrode. Typically, in such simulations the electrode surface is modeled using a uniform fixed charge…

Coupled multiphysics simulations for high-dimensional, large-scale problems can be prohibitively expensive due to their computational demands. This article presents a novel framework integrating a deep operator network (DeepONet) with the…