计算物理
Despite the desirability of polymers for use in many products due to their flexibility, light weight, and durability, their status as thermal insulators has precluded their use in applications where thermal conductors are required. However,…
Chemical accuracy serves as an important metric for assessing the effectiveness of the numerical method in Kohn--Sham density functional theory. It is found that to achieve chemical accuracy, not only the Kohn--Sham wavefunctions but also…
Task specific hyperparameter tuning in reservoir computing is an open issue, and is of particular relevance for hardware implemented reservoirs. We investigate the influence of directly including externally controllable task specific…
The quasilinear theory describes the resonant interaction between particles and waves with two coupled equations: one for the evolution of the particle probability density function(\textit{pdf}), the other for the wave spectral energy…
We demonstrate a full-wave numerical Maxwell-Bloch simulation tool including perfectly matched layer (PML) absorbing boundary conditions. To avoid detrimental reflection errors at the boundary of the simulation domain, an adapted PML model…
In the present study, a characteristic-based boundary condition scheme is developed for the compressible magnetohydrodynamic (MHD) equations in the general curvilinear coordinate system, which is an extension of the characteristic boundary…
Environmental pollution by man-made toxic and persistent organic compounds, found throughout the world in surface and groundwater, has various negative effects on aquatic life systems and even humans. Therefore, it is important to develop…
This article is intended as a guide for new graduate students in the field of computational science. With the increasing influx of students from diverse backgrounds joining the ever-popular field, this short guide aims to help students…
In recent years, the $GW$ method has emerged as a reliable tool for computing core-level binding energies. The contour deformation (CD) technique has been established as an efficient, scalable, and numerically stable approach to compute the…
Speeding up computationally expensive problems, such as numerical simulations of large micromagnetic systems, requires efficient use of parallel computing infrastructures. While parallelism across space is commonly exploited in…
We consider a liquid bridge between two identical spheres and provide approximate expressions for the capillary force and the exposed surface area of the liquid bridge as functions of the liquid bridge's total volume and the sphere…
Multiscale magnetic simulations, including micromagnetic and atomistic spin dynamics simulations, are widely used in the study of complex magnetic systems over a wide range of spatial and temporal scales. The advances in these simulation…
Using the message-passing mechanism in machine learning (ML) instead of self-consistent iterations to directly build the mapping from structures to electronic Hamiltonian matrices will greatly improve the efficiency of density functional…
The torque motor is the most common technology used in electrohydraulic two-stage servovalves to drive the hydraulic pilot stage. As it is a key component in these valves, its performance considerably affects the overall performance of…
The discovery of new functional and stable materials is a big challenge due to its complexity. This work aims at the generation of new crystal structures with desired properties, such as chemical stability and specified chemical…
This article presents an approach to the two-dimensional Schr\"odinger equation based on automatic learning methods with neural networks. It is intended to determine the ground state of a particle confined in any two-dimensional potential,…
Analyzing large volumes of high-dimensional data requires dimensionality reduction: finding meaningful low-dimensional structures hidden in their high-dimensional observations. Such practice is needed in atomistic simulations of complex…
We consider the numerical solution of the inertial version of Landau-Lifshitz-Gilbert equation (iLLG), which describes high-frequency nutation on top of magnetization precession due to angular momentum relaxation. The iLLG equation defines…
Molecular dynamics simulations have emerged as a potent tool for investigating the physical properties and kinetic behaviors of materials at the atomic scale, particularly in extreme conditions. Ab initio accuracy is now achievable with…
Thermal transport property of homogeneous twisted molybdenum disulfide (MoS$_2$) is investigated using non-equilibrium molecular dynamics simulations with the state-of-art force fields. The simulation results demonstrate that the…