相关论文: Linear-scaling generation of potential energy surf…

Several methods have been proposed in the literature to improve Free Electron Laser output by transforming the electron phase-space before entering the FEL interaction region. By utilising `beam by design' with novel undulators and other…

We propose a stochastic multiscale finite element method (StoMsFEM) to solve random elliptic partial differential equations with a high stochastic dimension. The key idea is to simultaneously upscale the stochastic solutions in the physical…

The accurate description of molecule-surface interactions requires a detailed knowledge of the underlying potential-energy surface (PES). Recently, neural networks (NNs) have been shown to be an efficient technique to accurately interpolate…

The available potential energy (APE) of a fluid can be defined locally in space, providing useful insights into both the energetics and dynamics of stratified flows ranging from three-dimensional turbulence to planetary scale circulations.…

Progress in machine learning has facilitated the development of potentials that offer both the accuracy of first-principles techniques and vast increases in the speed of evaluation. Recently,"$\Delta$-machine learning" has been used to…

In this paper, we discuss multiscale methods for nonlinear problems. The main idea of these approaches is to use local constraints and solve problems in oversampled regions for constructing macroscopic equations. These techniques are…

Motivated by the recently proposed parallel orbital-updating approach in real space method, we propose a parallel orbital-updating based plane-wave basis method for electronic structure calculations, for solving the corresponding eigenvalue…

A metal nanoparticle plasmon waveguide for electromagnetic energy transport utilizing dispersion engineering to dramatically increase lateral energy confinement via a two-dimensional pattern of Au dots on an optically thin Si membrane is…

A new mechanism of enhanced laser energy absorption in plasma microglobules is demonstrated with the help of two-dimensional Particle-In-Cell (PIC) simulations. The mechanism relies on the excitation of surface and bulk waves and the…

Transition intensities for small molecules such as water and CO$_2$ can now be computed with such high accuracy that they are being used to systematically replace measurements in standard databases. These calculations use high accuracy ab…

The partial wave projection of the Nijmegen soft-core potential model for Meson-Pair-Exchange (MPE) for NN-scattering in momentum space is presented. Here, nucleon-nucleon momentum space MPE-potentials are NN-interactions where either one…

We present a novel method for Efficient training with Progressive Activation Sharing (EPAS). This method bridges progressive training paradigm with the phenomenon of redundant QK (or KV ) activations across deeper layers of transformers.…

We theoretically investigate the enhancement of surface enhanced Raman spectroscopy (SERS) using hyperbolic stratified nanostructures and compare to metal nanoresonators. The photon Green function of each nanostructure within its…

We introduce a continuous one-dimensional non-Hermitian matrix gauge potential and study its effect on dynamics of a two-component field. The model is emulated by a system of evanescently coupled nonlinear waveguides with distributed gain…

Multiphysics problems involving two or more coupled physical phenomena are ubiquitous in science and engineering. This work develops a new partitioned exponential approach for the time integration of multiphysics problems. After a possible…

The present work discusses, from an ab-initio standpoint, the definition, the meaning, and the usefulness of effective single-particle energies (ESPEs) in doubly closed shell nuclei. We perform coupled-cluster calculations to quantify to…

Remote excitation using guided optical modes -- such as waveguides, fibers, or surface waves -- offers a promising alternative to direct optical excitation for surface-enhanced Raman scattering (SERS), particularly in applications requiring…

Pole Expansion and Selected Inversion (PEXSI) is an efficient scheme for evaluating selected entries of functions of large sparse matrices as required e.g. in electronic structure algorithms. We show that the triangular factorizations…

Linear-scaling electronic-structure techniques, also called O(N) techniques, rely heavily on the multiplication of sparse matrices, where the sparsity arises from spatial cut-offs. In order to treat very large systems, the calculations must…

This paper presents an efficient approach to image segmentation that approximates the piecewise-smooth (PS) functional in [12] with explicit solutions. By rendering some rational constraints on the initial conditions and the final solutions…