计算物理
Some algorithms for the numerically exact treatment of fermion determinants are summarised. This is not supposed to be a review, rather a concise handbook. The audience is expected to have a basic understanding of how to put fermions on a…
Stochastic kinetic models are ubiquitous in physics, yet inferring their parameters from experimental data remains challenging. In deterministic models, parameter inference often relies on gradients, as they can be obtained efficiently…
A significant challenge in molecular dynamics (MD) simulations is ensuring that sampled configurations converge to the equilibrium or nonequilibrium stationary distribution of interest. Lack of convergence constrains the estimation of free…
The design of triboelectric nanogenerators (TENGs) for efficient energy harvesting requires predictive models that capture the interplay between surface roughness, real contact area, and electrostatic behaviour across diverse tribolayer…
At low temperatures $T$ where $1/T=\beta\gg1$ the na\"ive implementation of determinant quantum Monte Carlo (DQMC) methods suffers from loss of precision and numerical instabilities when evaluating the fermion determinant. This instability…
Mechanistic simulations typically assume fixed ontologies: variables, causal relationships, and resolution policies are static. This assumption fails when the true causal structure is contested or unidentifiable-as in antimicrobial…
A novel particle merging algorithm for rarefied gas dynamics simulations is proposed that can conserve arbitrary velocity and spatial moments of the particle distribution via solving a non-negative least squares problem. An extension that…
Hamiltonian systems lie at the heart of modeling the physical world. Their defining scalar, the Hamiltonian, encodes both energy conservation and symplectic geometry in its phase-space trajectories. Recent deep learning approaches model…
When three-dimensional bodies contain thin features, non-trivial topology, or scan-derived surfaces, volumetric meshing can become the dominant bottleneck in simulation workflows. We replace this step with a learned geometric…
The Borgnakke-Larsen model, widely used in rarefied flow predictions, serves as the mainstream energy-exchange kernel for polyatomic gases. However, it lacks integrability and does not guarantee detailed balance, limiting theoretical…
In this study, we estimate parameters in stochastic oscillatory systems by developing a novel cost function. This function incorporates power spectral density, analytic signal, and position crossings, each weighted to capture distinct…
This document explores the potential of quantum computing in Thermal Science. Conceived as a living document, it will be continuously updated with experimental findings and insights for the research community in Thermal Science. By…
Godunov-type methods, which obtain numerical fluxes through local Riemann problems at cell interfaces, are among the most fundamental and widely used numerical methods in computational fluid dynamics. Exact Riemann solvers faithfully solve…
Several recent tropical cyclones, e.g., Hurricane Harvey (2017), have lead to significant rainfall and resulting runoff. When the runoff interacts with storm surge, the resulting floods can be greatly amplified and lead to effects that…
Floating random walk-based capacitance extraction has emerged in recent years as a tried and true approach for extracting parasitic capacitance in very large scale integrated circuits. Being a Monte Carlo method, its performance is…
The scalability of time-dependent partial differential equation (PDE) solvers based on the discontinuous Galerkin (DG) method is increasingly limited by data communication and synchronization requirements across processing elements (PEs) at…
We present a fully automated framework for extracting interatomic force constants (IFCs) directly from X-ray thermal diffuse scattering (TDS) data. By formulating scattering intensity as a differentiable function of a symmetry-reduced IFC…
Pulgon-tools is an open-source software package providing building blocks for the analysis and modeling of quasi-one-dimensional (quasi-1D) periodic systems based on line-group theory. While mature libraries exist for space-group detection…
The problem of electromagnetic scattering by cylinders is an old problem that has been studied in many configurations. The present publication provides a theoretical study on a not yet investigated general case: the set of finite metallic…
For strongly quantum-degenerate systems at finite temperatures, the fermion sign problem remains the major obstacle to first-principles simulations. In this work, we apply the recently proposed pseudo-fermion method - designed to overcome…