计算物理
We present a new multi-dimensional, robust, and cell-centered finite-volume scheme for the ideal MHD equations. This scheme relies on relaxation and splitting techniques and can be easily used at high order. A fully conservative version is…
We propose an efficient algorithm for the recently published electron/hole-transfer Dynamical-weighted State-averaged Constrained CASSCF (eDSC/hDSC) method studying charge transfer states and D$_1$-D$_0$ crossings for systems with odd…
Fluid flow simulations marshal our most powerful computational resources. In many cases, even this is not enough. Quantum computers provide an opportunity to speed up traditional algorithms for flow simulations. We show that lattice-based…
In this work, we explore advanced machine learning techniques for minimizing Gibbs free energy in full 3D micromagnetic simulations. Building on Brown's bounds for magnetostatic self-energy, we revisit their application in the context of…
Machine-learning interatomic potentials (MLIPs) have made a significant contribution to the recent progress in the fields of computational materials and chemistry due to the MLIPs' ability of accurately approximating energy landscapes of…
One essential goal of constructing coarse-grained molecular dynamics (CGMD) models is to accurately predict non-equilibrium processes beyond the atomistic scale. While a CG model can be constructed by projecting the full dynamics onto a set…
We propose the use of physics-informed neural networks for solving the shallow-water equations on the sphere in the meteorological context. Physics-informed neural networks are trained to satisfy the differential equations along with the…
The Ising model with nearest-neighbor interactions on a two-dimensional (2D) square lattice is one of the simplest models for studying ferro-magnetic to para-magnetic transitions. Extensive results are available in the literature for this…
Poisson's equation plays an important role in modeling many physical systems. In electrostatic self-consistent low-temperature plasma (LTP) simulations, Poisson's equation is solved at each simulation time step, which can amount to a…
When the SGH Lagrangian based on triangle mesh is used to simulate compressible hydrodynamics, because of the stiffness of triangular mesh, the problem of physical quantity cell-to-cell spatial oscillation (also called "checkerboard…
The LDA-1/2 method for self-energy correction is a powerful tool for calculating accurate band structures of semiconductors, while keeping the computational load as low as standard LDA. Nevertheless, controversies remain regarding the…
Quantum computation for chemical problems will require the construction of guiding states with sufficient overlap with a target state. Since easily available and initializable mean-field states are characterized by an overlap that is…
Mathematically modelling diffusive and advective transport of particles in heterogeneous layered media is important to many applications in computational, biological and medical physics. While deterministic continuum models of such…
Extreme-mass-ratio inspiral (EMRI) signals pose significant challenges in gravitational wave (GW) astronomy owing to their low-frequency nature and highly complex waveforms, which occupy a high-dimensional parameter space with numerous…
We introduce the Quantization Monte Carlo method to solve thermal radiative transport equations with possibly several collision regimes, ranging from few collisions to massive number of collisions per time unit. For each particle in a given…
We introduce a Bayesian active learning algorithm that efficiently elucidates phase diagrams. Using a novel acquisition function that assesses both the impact and likelihood of the next observation, the algorithm iteratively determines the…
Exascale computing enables high-fidelity simulations of chemically reactive flows in practical geometries and conditions, and paves the way for valuable insights that can optimize combustion processes, ultimately reducing emissions and…
The design of absorbing boundary conditions (ABC) in a numerical simulation is a challenging task. In the best cases, spurious reflections remain for some angles of incidence or at certain wave lengths. In the worst, ABC are not even…
The use of Green's function in quantum many-body theory often leads to nonlinear eigenvalue problems, as Green's function needs to be defined in energy domain. The $GW$ approximation method is one of the typical examples. In this article,…
We propose a second-order temporally implicit, fourth-order-accurate spatial discretization scheme for the strongly anisotropic heat transport equation characteristic of hot, fusion-grade plasmas. Following [Du Toit et al., Comp. Phys.…