Related papers: Finite-difference time-domain simulation of strong…

DFT-based machine-learning potentials (MLPs) are now routinely trained for condensed-phase systems, but surpassing DFT accuracy remains challenging due to the cost or unavailability of periodic reference calculations. Our previous work (PRL…

In this work, we apply the Cole's non-standard form of the FDTD to solve the time dependent Schr\"odinger equation. We deduce the equations for the non-standard FDTD considering an electronic wave function in the presence of potentials…

We show that quantum optimal control theory (OCT) and time-dependent density-functional theory (TDDFT) can be combined to provide realistic femtosecond laser pulses for an enhanced ionization yield in many-electron systems. Using the…

MLP-like models built entirely upon multi-layer perceptrons have recently been revisited, exhibiting the comparable performance with transformers. It is one of most promising architectures due to the excellent trade-off between network…

In this paper we address the temporal energy growth associated with numerical approximations of the perfectly matched layer (PML) for Maxwell's equations in first order form. In the literature, several studies have shown that a numerical…

We develop a provably energy stable discontinuous Galerkin spectral element method (DGSEM) approximation of the perfectly matched layer (PML) for the three and two space dimensional (3D and 2D) linear acoustic wave equations, in first order…

Existing Orthogonal Frequency-Division Multiplexing (OFDM) variants based on cyclic prefix (CP) allow for efficient time synchronization, but suffer from lower power efficiency compared to zero-padded (ZP)-OFDM. Because of its power…

The nonlinear Schr\"{o}dinger (NLS) equation possesses an infinite hierarchy of conserved densities and the numerical preservation of some of these quantities is critical for accurate long-time simulations, particularly for multi-soliton…

A major challenge in the molecular simulation of electric double layer capacitors (EDLCs) is the choice of an appropriate model for the electrode. Typically, in such simulations the electrode surface is modeled using a uniform fixed charge…

The paper introduces a new finite element numerical method for the solution of partial differential equations on evolving domains. The approach uses a completely Eulerian description of the domain motion. The physical domain is embedded in…

By partitioning the electron density into subsystem contributions, the Frozen Density Embedding (FDE) formulation of subsystem DFT has recently emerged as a powerful tool for reducing the computational scaling of Kohn--Sham DFT. To date,…

We propose a novel finite-difference time-domain (FDTD) scheme for the solution of the Maxwell's equations in which linear dispersive effects are present. The method uses high-order accurate approximations in space and time for the…

In this paper, based on the overlapping domain decomposition method (DDM) proposed in \cite{Leng2015}, an one step preconditioner is proposed to solve 2D high frequency Helmholtz equation. The computation domain is decomposed in both $x$…

Federated fine-tuning (FFT) of large language models (LLMs) has recently emerged as a promising solution to enable domain-specific adaptation while preserving data privacy. Despite its benefits, FFT on resource-constrained clients relies on…

Although many 3D One-Way Wave-equation Migration (OWEM) methods exist for VTI media, most of them struggle either with the stability, the anisotropic noise or the computational cost. In this paper we present a new method based on a mixed…

Multiconfigurational short-range density functional theory (MC-srDFT) rigorously combines ground state wavefunction theory with DFT. Unlike single-reference range-separated hybrid functionals, MC-srDFT has lacked theoretically grounded…

This paper proposes a radial dependent dispersive finite-difference time-domain method for the modelling of electromagnetic cloaking structures. The permittivity and permeability of the cloak are mapped to the Drude dispersion model and…

The Multilevel Monte Carlo (MLMC) method has proven to be an effective variance-reduction statistical method for Uncertainty Quantification (UQ) in Partial Differential Equation (PDE) models, combining model computations at different levels…

The time-consuming nature of training and deploying complicated Machine and Deep Learning (DL) models for a variety of applications continues to pose significant challenges in the field of Machine Learning (ML). These challenges are…

In the present paper, the Complex Ginzburg-Landau-Schr\"odinger (CGLS) equation with the Riesz fractional derivative has been treated by a reliable implicit finite difference method (IFDM) of second order and furthermore for the purpose of…