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We discuss the scalable parallel solution of the Poisson equation within a Particle-In-Cell (PIC) code for the simulation of electron beams in particle accelerators of irregular shape. The problem is discretized by Finite Differences.…
Machine learning models are changing the paradigm of molecular modeling, which is a fundamental tool for material science, chemistry, and computational biology. Of particular interest is the inter-atomic potential energy surface (PES). Here…
The results of modification of the CASCIE code aimed at implementing open boundary conditions are presented. The accelerator section developed at CERN was chosen as a prototype for the structured waveguide under testing. Results of testing…
We develop a general-purpose formulation, based on two-dimensional spectral integrals, for computing electromagnetic fields produced by arbitrarily-oriented dipoles in planar-stratified environments, where each layer may exhibit arbitrary…
Single photons emitters (SPEs) are key components in quantum information applications and are commonly generated in 2D materials by inhomogeneous strain engineering. Here, we report an alternative approach that involves a 2D…
Objective: We developed a hybrid volume surface integral equation (VSIE) method based on domain decomposition to perform fast and accurate magnetic resonance imaging (MRI) simulations that include both remote and local conductive elements.…
Closed-form, analytical approximations for electrostatic properties of molecules are of unique value, as these can provide computational speed, versatility, and physical insight. Here, we derive a simple, closed-form formula for the…
The estimation of high-dimensional physical parameters constrained by partial differential equations (PDEs) from limited and indirect measurements is a highly ill-posed problem. Traditional methods face significant accuracy and efficiency…
We present the general forms of piece-wise functions on partitioned domains satisfying an intrinsic $C^0$ or $C^1$ continuity across the sub-domain boundaries. These general forms are constructed based on a strategy stemming from the theory…
We describe an impedance-based method for cell barrier integrity testing. A four-electrode electrical impedance spectroscopy (EIS) setup can be realized by simply connecting a commercial chopstick-like electrode (STX-1) to a potentiostat…
Continuous structural health monitoring (SHM) and integrated nondestructive evaluation (NDE) are important for ensuring the safe operation of high-risk engineering structures. Recently, piezoresistive nanocomposite materials have received…
A new nine-dimensional potential energy surface (PES) for methane has been generated using state-of-the-art \textit{ab initio} theory. The PES is based on explicitly correlated coupled cluster calculations with extrapolation to the complete…
We introduce the longitudinal and transverse static surface modes and use them to solve the full-wave electromagnetic scattering problem from penetrable objects. The longitudinal static modes are the eigenmodes with zero surface curl of the…
Learning interpretable latent representations from tabular data remains a challenge in deep generative modeling. We introduce SE-VAE (Structural Equation-Variational Autoencoder), a novel architecture that embeds measurement structure…
We demonstrate in this work the transferability of self-energy(SE) correction(SEC) of Kohn-Sham(KS) single particle states from smaller to larger systems, when mapped through localized orbitals constructed from the KS states. The approach…
Independent Component Analysis (ICA) is a popular model for blind signal separation. The ICA model assumes that a number of independent source signals are linearly mixed to form the observed signals. We propose a new algorithm, PEGI (for…
Sparse autoencoders (SAEs) have become a central tool for interpreting language models. However, two key SAE analyses that remain difficult to scale are (1) matching semantically similar features across multi-layers and (2) compressing…
A self-consistent model of the superfluid (SF) state of a Bose liquid with strong interaction between bosons is considered, in which at T=0, along with a weak single-particle Bose-Einstein condensate (BEC), there exists an intensive pair…
This paper introduces a boundary integral equation for time-harmonic electromagnetic scattering by composite dielectric objects. The formulation extends the classical M\"uller equation to composite structures through the global multi-trace…
We consider the semiclassical Einstein equations (SEE) in the presence of a quantum scalar field with self-interaction $\lambda\phi^4$. Working in the Hartree truncation of the two-particle irreducible (2PI) effective action, we compute the…