计算物理
We demonstrate that embedding physics-driven constraints into machine learning process can dramatically improve accuracy and generalizability of the resulting model. Physics-informed learning is illustrated on the example of analysis of…
This work is dedicated to computer modeling of the parameters of a tungsten converter for studying the processes of radiation damage during the interaction of ionizing radiation with solutions of organic dyes. Simulation was carried out in…
Evolving the size distribution of solid aggregates challenges simulations of young stellar objects. Among other difficulties, generic formulae for stability conditions of explicit solvers provide severe constrains when integrating the…
We introduce a tempering approach with stochastic density functional theory (sDFT), labeled t-sDFT, which reduces the statistical errors in the estimates of observable expectation values. This is achieved by rewriting the electronic density…
In this work, the projection-based embedded discrete fracture model (pEDFM) for corner-point grid (CPG) geometry is developed for simulation of flow and heat transfer in fractured porous media. Unlike classical embedded discrete fracture…
Diffuse optical tomography (DOT) utilises near-infrared light for imaging spatially distributed optical parameters, typically the absorption and scattering coefficients. The image reconstruction problem of DOT is an ill-posed inverse…
Classical molecular dynamics simulations are based on solving Newton's equations of motion. Using a small timestep, numerical integrators such as Verlet generate trajectories of particles as solutions to Newton's equations. We introduce…
We simulate solid particles moving in the two-dimensional channel with the Poiseuille flow. We found that the collective chain excitation emerges with the increasing number of particles in the chain. We measured the spectrum of the chain…
Reconstructing spectral functions from Euclidean Green's functions is an important inverse problem in physics. The prior knowledge for specific physical systems routinely offers essential regularization schemes for solving the ill-posed…
The study of uncertainty propagation poses a great challenge to design numerical solvers with high fidelity. Based on the stochastic Galerkin formulation, this paper addresses the idea and implementation of the first flux reconstruction…
Discretizing a distribution function in a phase space for an efficient quantum dynamics simulation is a non-trivial challenge, in particular for a case that a system is further coupled to environmental degrees of freedom. Such open quantum…
The flexoelectric behaviors of solids under high strain gradient can be distinct from that under low strain gradient. Using the generalized Bloch theorem, we investigate theoretically the transversal flexoelectric effects in bent MgO…
Carrier-doped transition metal dichalcogenide (TMD) monolayers are of great interest in valleytronics due to the large Zeeman response (g-factors) in these spin-valley-locked materials, arising from many-body interactions. We develop an…
This paper focuses on the three-dimensional simulation of the photoionization in streamer discharges, and provides a general framework to efficiently and accurately calculate the photoionization model using the integral form. The simulation…
In this paper, we propose an efficient and accurate message-passing interface (MPI)-based parallel simulator for streamer discharges in three dimensions using the fluid model. First, we propose a new second-order semi-implicit scheme for…
Density functional theory (DFT) is one of the primary approaches to get a solution to the many-body Schrodinger equation. The essential part of the DFT theory is the exchange-correlation (XC) functional, which can not be obtained in…
The gravitational $N$-body problem, which is fundamentally important in astrophysics to predict the motion of $N$ celestial bodies under the mutual gravity of each other, is usually solved numerically because there is no known general…
We introduce dPV, an end-to-end differentiable photovoltaic (PV) cell simulator based on the drift-diffusion model and Beer-Lambert law for optical absorption. dPV is programmed in Python using JAX, an automatic differentiation (AD) library…
Non-target screening consists in searching a sample for all present substances, suspected or unknown, with very little prior knowledge about the sample. This approach has been introduced more than a decade ago in the field of water…
We study beryllium dihydride (BeH$_2$) and acetylene (C$_2$H$_2$) molecules using real-space diffusion Monte Carlo (DMC) method. The molecules serve as perhaps the simplest prototypes that illustrate the difficulties with biases in the…