计算物理
Locality of compact one-electron orbitals expanded strictly in terms of local subsets of basis functions can be exploited in density functional theory (DFT) to achieve linear growth of computation time with systems size, crucial in…
The transfer learning of a neural network is one of its most outstanding aspects and has given supervised learning with neural networks a prominent place in data science. Here we explore this feature in the context of strongly interacting…
Phonon Boltzmann transport equation (BTE) is an important tool for studying the nanoscale thermal transport. Because phonons have a large spread in their properties, the non-gray (i.e. considering different phonon bands) phonon BTE is…
Long-range interactions play a central role in electron transport. At the same time, they present a challenge for direct computer simulations, since sufficiently large portions of the bath have to be included in the computation to…
Machine learning provides a novel avenue for the study of experimental realizations of many-body systems, and has recently been proven successful in analyzing properties of experimental data of ultracold quantum gases. We here show that…
An accurate algorithm is proposed to improve the prediction of a particle in collision with a moving wall within the direct simulation Monte Carlo (DSMC) framework for the simulation of unsteady rarefied flows. This algorithm is able to…
We propose a novel approach for learning the evolution that employs differentiable neural networks to approximate the full GENERIC structure. Instead of manually choosing the fitted parameters, we learn the whole model together with the…
We perform a computational study, based on the molecular dynamics method, of the shape of Miram curves obtained from microscale planar diodes. We discuss the smooth transition from the source-limited to space-charge-limited regime due to…
Using generative models from the machine learning literature to create artificial ensemble members for use within data assimilation schemes has been introduced in [Grooms QJRMS, 2020] as constructed analog ensemble optimal interpolation…
We provide a systematic comparison of two numerical methods to solve the widely used nonlinear Schr\"odinger equation. The first one is the standard second order split-step (SS2) method based on operator splitting approach. The second one…
Data-driven methods have recently made great progress in the discovery of partial differential equations (PDEs) from spatial-temporal data. However, several challenges remain to be solved, including sparse noisy data, incomplete candidate…
A new approach is presented to compute the seismic normal modes of a fully heterogeneous, rotating planet. Special care is taken to separate out the essential spectrum in the presence of a fluid outer core. The relevant…
A Continuous Galerkin method-based approach is presented to compute the seismic normal modes of rotating planets. Special care is taken to separate out the essential spectrum in the presence of a fluid outer core using a polynomial…
In this work, we introduce an open-source $\texttt{Julia}$ project, $\texttt{express}$, an extensible, high-throughput, high-level workflow framework that aims to automate $\textit{ab initio}$ calculations for the materials science…
The success of lattice Boltzmann methods has been attributed to their mesoscopic nature as a method derivable from a physically consistent microscopic model. Original lattice Boltzmann methods were Boltzmann averages of an underlying…
For almost a century, since Bernal\'s attempts at a molecular theory of liquid structure(Bernal [1]), correlation functions have been the bridge to compare theoretical calculations with experimental measurements in the study of disordered…
The magnetocaloric effect in a two-dimensional Ising model is considered for different ratios between parameters of inter-site repulsion of nonmagnetic impurities and exchange coupling. Classical Monte Carlo simulations on a square lattice…
In this paper, the high-order compact gas-kinetic scheme (CGKS) on three-dimensional hybrid unstructured mesh is further developed with the p-multigrid technique for steady-state solution acceleration. The p-multigrid strategy is a…
The 3D reference interaction site model (3D-RISM) of molecular solvation is a powerful tool for computing the equilibrium thermodynamics and density distributions of solvents, such as water and co-ions, around solute molecules. However,…
Understanding kinetics including reaction pathways and associated transition rates is an important yet difficult problem in numerous chemical and biological systems especially in situations with multiple competing pathways. When these…