相关论文: CrysFieldExplorer: a software for rapid optimizati…

An efficient method of interpretation of the crystal field effect in non-metallic f-electron systems, the {\it enhanced angular overlap model} (EAOM), is presented. The method is established on the ground of perturbation expansion of the…

We present a new matched filter algorithm for direct detection of point sources in the immediate vicinity of bright stars. The stellar Point Spread Function (PSF) is first subtracted using a Karhunen-Lo\'eve Image Processing (KLIP)…

We present an approach for rapid conformational analysis of semi-flexible liquid crystals. We use a simple graphical user interface (GUI) tool that leverages rules-based methods for efficient generation of bend-angle distributions, offering…

A novel method rooted in the classical Schwarz-Christoffel transformation from the disk is introduced, which allows for fast and accurate solution of potential field problems in possibly inhomogeneous and multiply connected domains: this is…

We describe our contribution as industrial stakeholders to the existing open-source GPU4PySCF project (https: //github.com/pyscf/gpu4pyscf), a GPU-accelerated Python quantum chemistry package. We have integrated GPU acceleration into other…

Atom probe tomography data is composed of a list of coordinates of the reconstructed atoms in the probed volume. The elemental identity of each atom is derived from time-of-flight mass spectrometry, with no local energetic or chemical…

In this paper an approach for decreasing the computational effort required for the split-step Fourier method (SSFM) is introduced. It is shown that using the sparsity property of the simulated signals, the compressive sampling algorithm can…

In this paper we show that 1-electron properties such as Compton profiles and structure factors of crystals can be asymptotically retrieved through cluster-based calculations, followed by an appropriate partition of the 1-electron reduced…

High-fidelity Monte Carlo simulations and complex inverse problems, such as mapping smeared experimental observations to ground-truth states, are computationally intensive yet essential for robust data analysis. Conditional Flow Matching…

A Particle Flow Algorithm (PFA) with the minimized dependence on the detector geometry is presented. Current PFA implementation includes procedures of the track reconstruction, calorimeter clustering, and individual particle reconstruction…

Random Feature Models (RFMs) have become a powerful tool for approximating multivariate functions and solving partial differential equations efficiently. Sparse Random Feature Expansions (SRFE) improve traditional RFMs by incorporating…

Stencil computation is one of the most used kernels in a wide variety of scientific applications, ranging from large-scale weather prediction to solving partial differential equations. Stencil computations are characterized by three unique…

To enhance the efficiency, scalability, and cross-survey applicability of stellar parameter inference in large spectroscopic datasets, we present a modular, parallelized Python framework with automated error estimation, built on the LAMOST…

In single-particle cryo-electron microscopy (cryo-EM), the efficient determination of orientation parameters for 2D projection images poses a significant challenge yet is crucial for reconstructing 3D structures. This task is complicated by…

Electromigration (EM) induced stress evolution is a major reliability challenge in nanometer-scale VLSI interconnects. Accurate EM analysis requires solving stress-governing partial differential equations over large interconnect trees,…

A Cram\'er-Rao bound (CRB) optimization framework for near-field sensing (NISE) with continuous-aperture arrays (CAPAs) is proposed. In contrast to conventional spatially discrete arrays (SPDAs), CAPAs emit electromagnetic (EM) probing…

We present a materials generation framework that couples a symmetry-conditioned variational autoencoder (CVAE) with a differentiable SO(3) power spectrum objective to steer candidates toward a specified local environment under the…

The freud Python package is a powerful library for analyzing simulation data. Written with modern simulation and data analysis workflows in mind, freud provides a Python interface to fast, parallelized C++ routines that run efficiently on…

Predicting physical properties of materials from their crystal structures is a fundamental problem in materials science. In peripheral areas such as the prediction of molecular properties, fully connected attention networks have been shown…

Cryo-electron microscopy (cryo-EM) emerges as a pivotal technology for determining the architecture of cells, viruses, and protein assemblies at near-atomic resolution. Traditional particle picking, a key step in cryo-EM, struggles with…