Related papers: Low-Order Mathematical Modelling of Electric Doubl…
In this work, we propose an adaptive spectral element algorithm for solving nonlinear optimal control problems. The method employs orthogonal collocation at the shifted Gegenbauer-Gauss points combined with very accurate and stable…
The use of boundary integral equations in modeling boundary value problems-such as elastic, acoustic, or electromagnetic ones-is well established in the literature and widespread in practical applications. These equations are typically…
We present Neural Spectral Methods, a technique to solve parametric Partial Differential Equations (PDEs), grounded in classical spectral methods. Our method uses orthogonal bases to learn PDE solutions as mappings between spectral…
We introduce a local machine-learning method for predicting the electron densities of periodic systems. The framework is based on a numerical, atom-centred auxiliary basis, which enables an accurate expansion of the all-electron density in…
Increasing the energy density in electric double layer capacitors (EDLCs), also known as supercapacitors, remains an active area of research. Specifically, there is a need to design and discover electrode and electrolyte materials with…
Real-time simulation of elastic structures is essential in many applications, from computer-guided surgical interventions to interactive design in mechanical engineering. The Finite Element Method is often used as the numerical method of…
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…
The accurate description of the non-linear response of many-electron systems to strong-laser fields remains a major challenge. Methods that bypass the unfavorable exponential scaling with particle number are required to address larger…
Orthogonal group synchronization aims to recover orthogonal group elements from their noisy pairwise measurements. It has found numerous applications including computer vision, imaging science, and community detection. Due to the orthogonal…
Dual-energy computed tomography (DECT) enables material-specific imaging through acquisitions at two different X-ray energy spectra. Material decomposition from DECT data is an ill-posed inverse problem that is highly sensitive to noise…
A derivation of the single particle model (SPM) is made from a porous electrode theory model (or Newman model) of half-cell (dis)charge for an electrode composed of uniformly sized spherical electrode particles of a single chemistry. The…
In this work we present a theoretical study of EELS (electron-energy-loss spectroscopy) experiments on the ${\rm C}_{60}$ molecule. Our treatment of the problem is based on the simple two-fluid model originally proposed for the description…
A diffuse interface (phase field) model for an electrochemical system is developed. We describe the minimal set of components needed to model an electrochemical interface and present a variational derivation of the governing equations. With…
Spectral functions do not fully describe quasielastic electron and neutrino scattering from nuclei because they only model the initial state. Final state interactions distort the shape of the differential cross section at the peak and…
Electrolytes mediate interactions between the cathode and anode and determine performance characteristics of batteries. Mixtures of multiple solvents are often used in electrolytes to achieve desired properties, such as viscosity,…
In this work, we introduce a spectral-infinite element method for solving Einstein's constraint equations in hyperbolic form. As an application of this, we use this method for computing asymptotically flat perturbations of a Kerr black hole…
Hyper-reduction methods have gained increasing attention for their potential to accelerate reduced order models for nonlinear systems, yet their comparative accuracy and computational efficiency are not well understood. Motivated by this…
Based on luminosity contributions, we develop a spectroscopic modelling method to derive atmospheric parameters of component stars in binary systems. The method is designed for those spectra of binaries which show double-lined features due…
Constant-potential molecular dynamics (MD) simulations are indispensable for understanding the capacitance, structure, and dynamics of electrical double layers (EDLs) at the atomistic level. However, the classical constant-potential method,…
Discovery of electrocatalytic materials for high-performance energy conversion and storage applications relies on the adequate characterization of their intrinsic activity, which is currently hindered by the dearth of a protocol for…