计算物理
A low-dimensional representation of thermochemical scalars based on cokurtosis principal component analysis (CoK-PCA) has been shown to effectively capture stiff chemical dynamics in reacting flows relative to the widely used principal…
Twisted and coiled polymer actuators (TCPAs) offer the advantages of large stroke and large specific work as compared to other actuators. There have been extensive experimental investigations towards understanding their actuation response,…
The parallel solver of the general synthetic iterative scheme (GSIS), as recently developed by Zhang \textit{et. al.} in Comput. Fluids 281 (2024) 106374, is an efficient method to find the solution of the Boltzmann equation…
We introduce the semiclassical limit to electronic systems by taking the limit $\hbar\rightarrow 0$ in the solution of Schr\"odinger equations. We show that this limit is closely related to one type of strong correlation that is…
The discontinuous Galerkin (DG) method has been widely considered in recent years to develop scalable flow solvers for its ability to handle discontinuities, such as shocks and detonations, with greater accuracy and high arithmetic…
We describe efficient differentiation methods for computing Jacobians and gradients of a large class of matrix functions including the matrix logarithm $\log(A)$ and $p$-th roots $A^{\frac{1}{p}}$. We exploit contour integrals and conformal…
In numerical simulations of complex fluid dynamical problems, unphysical negative density or pressure may appear, causing blow-up of the computation. With the aim of obtaining positivity-preserving solutions with multi-scale resolution for…
An adjoint-based shape optimization method for solid bodies subjected to both rarefied and continuum gas flows is proposed. The gas-kinetic BGK equation with the diffuse-reflection boundary condition is used to describe the multiscale gas…
This paper presents a two-phase method for learning interaction kernels of stochastic many-particle systems. After transforming stochastic trajectories of every particle into the particle density function by the kernel density estimation…
This study presents a comprehensive numerical analysis of a quantum-dot-engineered heterostructure, PbS:$Yb^{3+},Er^{3+}$/CuBiO, optimized for water splitting applications. Using density functional theory (DFT) coupled with machine…
Constraint satisfaction problems (CSPs) are a class of problems that are ubiquitous in science and engineering. It features a collection of constraints specified over subsets of variables. A CSP can be solved either directly or by reducing…
(Pseudo)random sampling, a costly yet widely used method in (probabilistic) machine learning and Markov Chain Monte Carlo algorithms, remains unfeasible on a truly large scale due to unmet computational requirements. We introduce an…
Generating an accurate solution of the Navier--Stokes equations using physics--informed neural networks (PINNs) for higher Reynolds numbers in the corners of a lid--driven cavity problem is challenging. In this paper, we improve the…
Atmospheric models demand a lot of computational power and solving the chemical processes is one of its most computationally intensive components. This work shows how to improve the computational performance of the Multiscale Online…
Nanoparticles (NPs) formed in nonthermal plasmas (NTPs) can have unique properties and applications. However, modeling their growth in these environments presents significant challenges due to the non-equilibrium nature of NTPs, making them…
In this paper we show how different sources of random numbers influence the outcomes of Monte Carlo simulations. We compare industry-standard pseudo-random number generators (PRNGs) to a quantum random number generator (QRNG) and show,…
In this work, we present a computationally efficient methodology that utilizes a local real-space formulation of the projector augmented wave (PAW) method discretized with a finite-element (FE) basis to enable accurate and large-scale…
Coulomb collisions in particle simulations for weakly coupled plasmas are modeled by the Landau-Fokker-Planck equation, which is typically solved by Monte-Carlo (MC) methods. One of the main disadvantages of MC is the timestep accuracy…
The exploitation of space group symmetries in numerical calculations of periodic crystalline solids accelerates calculations and provides physical insight. We present results for a space-group symmetry adaptation of electronic structure…
This paper introduces a method for computing the Helmholtz free energy using the flow matching technique. Unlike previous work that utilized flow-based models for variational free energy calculations, this method provides bounds for free…