计算物理
In this article, we investigate some issues related to the quantification of uncertainties associated with the electrical properties of graphene nanoribbons. The approach is suited to understand the effects of missing information linked to…
Understanding the hydration and diffusion of ions in water at the molecular level is a topic of widespread importance. The ammonium ion (NH$_4^+$) is an exemplar system that has received attention for decades because of its complex…
The Iterative Quasi-Monte Carlo (iQMC) method is a recently developed hybrid method for neutron transport simulations. iQMC replaces standard quadrature techniques used in deterministic linear solvers with Quasi-Monte Carlo simulation for…
In a random ray method of neutral particle transport simulation, each iteration begins by sampling a set of rays before proceeding to solve the characteristic transport equation along the linear paths the rays follow. Historically,…
This contribution is a technical description of details for implementing infinite elements. The novelty is the closed, analytic form used for most quantities.
Computational chemistry has come a long way over the course of several decades, enabling subatomic level calculations particularly with the development of Density Functional Theory (DFT). Recently, machine-learned potentials (MLP) have…
From tabulated nuclear and degenerate equations of state to photon and neutrino opacities, to nuclear reaction rates: tabulated data is ubiquitous in computational astrophysics. The dynamic range that must be covered by these tables…
Particle collisions are the primary mechanism of inter-particle momentum and energy exchange for dense particle-laden flow. Accurate approximation of this collision operator in four-way coupled Euler-Lagrange approaches remains challenging…
Reinforcement learning demonstrated immense success in modelling complex physics-driven systems, providing end-to-end trainable solutions by interacting with a simulated or real environment, maximizing a scalar reward signal. In this work,…
This paper presents a kinetic model for the coupled evolution of radiation, electrons, and ions in a radiation plasma system. The model is solved using two methods. The gas-kinetic scheme (GKS) for electron and ion hydrodynamics and the…
We present the thermal Stoner-Wohlfarth (tSW) model and apply it in the context of Molecular Dynamics simulations. The model is validated against an ensemble of immobilized, randomly oriented uniaxial particles (solid superparamagnet) and a…
The integration of artificial intelligence into various domains is rapidly increasing, with Large Language Models (LLMs) becoming more prevalent in numerous applications. This work is included in an overall project which aims to train an…
The discovery of dynamical models from data represents a crucial step in advancing our understanding of physical systems. Library-based sparse regression has emerged as a powerful method for inferring governing equations directly from…
The Resonating Valence Bond theory of the chemical bond was introduced soon after the discovery of quantum mechanics and has contributed to explain the role of electron correlation within a particularly simple and intuitive approach where…
Vertical field effect transistors (VFETs) show many advantages such as high switching speed, low operating voltage, low power consumption, and miniaturization over lateral FETs. However, VFET still faces the main challenges of high…
As the particle count escalates, the computational demands of diverse simulation algorithms surge, paralleled by a marked enhancement in accuracy. The question arises whether this heightened precision asymptotically dwindles towards zero or…
Diffusion Monte Carlo (DMC) is an exact technique to project out the ground state (GS) of a Hamiltonian. Since the GS is always bosonic, in fermionic systems the projection needs to be carried out while imposing anti-symmetric constraints,…
Geometric flux-based Volume-of-Fluid (VOF) methods are widely considered consistent in handling two-phase flows with high density ratios. However, although the conservation of mass and momentum is consistent for two-phase incompressible…
A straightforward and computationally efficient Consecutive Cubic Spline (CCS) iterative algorithm is proposed for positioning the planar interface of the unstructured geometrical Volume-of-Fluid method in arbitrarily-shaped cells. The CCS…
In this paper, a Feature-preserving Particle Generation (FPPG) method for arbitrary complex geometry is proposed. Instead of basing on implicit geometries, such as level-set, FPPG employs an explicit geometric representation for the…