Computational Physics
During the Z-Pinch fusion process, electric current is injected into liquid metal from the plasma column, generating Lorentz forces that deform the liquid metal's free surface. Modeling this phenomenon is essential for assessing the…
This paper investigates non-intrusive Scientific Machine Learning (SciML) Reduced-Order Models (ROMs) for plasma turbulence simulations. In particular, we focus on Operator Inference (OpInf) to build low-cost physics-based ROMs from data…
This work is concerned with kinetic equations with velocity of constant magnitude. We propose a quadrature method of moments based on the Poisson kernel, called Poisson-EQMOM. The derived moment closure systems are well defined for all…
Machine learning for scientific discovery is increasingly becoming popular because of its ability to extract and recognize the nonlinear characteristics from the data. The black-box nature of deep learning methods poses difficulties in…
From a data perspective, the materials mechanics field is characterized by sparsity of available data, mainly due to the strong microstructure-sensitivity of properties like strength, fracture toughness, and fatigue limit. This requires…
The QMol-grid package provides a suite of routines for performing quantum-mechanical simulations in atomic and molecular systems, currently implemented in one spatial dimension. It supports ground- and excited-state calculations for the…
The weighted ensemble (WE) method stands out as a widely used segment-based sampling technique renowned for its rigorous treatment of kinetics. The WE framework typically involves initially mapping the configuration space onto a…
The self-consistent field (SCF) generation of the three-dimensional (3D) electron density distribution ($\rho$) represents a fundamental aspect of density functional theory (DFT) and related first-principles calculations, and how one can…
Peridynamics is a non-local continuum mechanics theory that offers unique advantages for modeling problems involving discontinuities and complex deformations. Within the peridynamic framework, various formulations exist, among which the…
Adopting an accurate kinetic energy density functional (KEDF) to characterize the noninteracting kinetic energy within the framework of orbital-free density functional theory (OFDFT) is challenging. We propose a new form of the non-local…
We present detailed elaboration and first generally applicable linearization routines of the \textit{Parameter Space Concept} (PSC) for determining 1-dimensionally projected structures of $m$ independent scatterers. This crystal…
High-frequency combustion instabilities can lead to significant fluctuations in chamber pressure, affecting the structural integrity and performance of solid rocket motors. Since these instabilities manifest as acoustic oscillations during…
The plasma edge flow, situated at the intricate boundary between plasma and neutral particles, plays a pivotal role in the design of nuclear fusion devices such as divertors and pumps. Traditional numerical simulation methods, such as the…
Dielectric elastomers are increasingly studied for their potential in soft robotics, actuators, and haptic devices. Under time-dependent loading, they dissipate energy via viscous deformation and friction in electric polarization. However,…
Random Forest (RF) and Gradient Boosting Regression Trees (GBRT) regression models along with three cheminformatics data sets (RDkit, Mordred, Morgan) have been used to predict the power conversion efficiency (PCE) of organic solar cells…
Quasicrystals are unique materials characterized by long-range order without periodicity. They are observed in systems such as metallic alloys, soft matter, and particle simulations. Unlike periodic crystals, which are invariant under…
TorchGPE is a general-purpose Python package developed for solving the Gross-Pitaevskii equation (GPE). This solver is designed to integrate wave functions across a spectrum of linear and non-linear potentials. A distinctive aspect of…
In this work, we consider alternative discretizations for PDEs which use expansions involving integral operators to approximate spatial derivatives. These constructions use explicit information within the integral terms, but treat boundary…
In view of recently demonstrated joint use of novel Fourier-transform techniques and effective high-accuracy frequency domain solvers related to the Method of Moments, it is argued that a set of transformative innovations could be developed…
Fatigue fracture is one of the main causes of failure in structures. However, the simulation of fatigue crack growth is computationally demanding due to the large number of load cycles involved. Metals in the low cycle fatigue range often…