计算物理
Frequently, the design of physicochemical processes requires screening of large numbers of alternative designs with complex geometries. These geometries may result in conformal meshes which introduce stability issues, significant…
The high-Tc superconducting (HTS) dynamo is a promising device that can inject large DC supercurrents into a closed superconducting circuit. This is particularly attractive to energise HTS coils in NMR/MRI magnets and superconducting…
A Fourier-based Library of Unbounded Poisson Solvers (FLUPS) for 2D and 3D homogeneous distributed grids is presented. It is designed to handle every possible combination of periodic, symmetric, semi-unbounded and fully unbounded boundary…
The physics-based modeling has been the workhorse for many decades in many scientific and engineering applications ranging from wind power, weather forecasting, and aircraft design. Recently, data-driven models are increasingly becoming…
Ionic polymer-metal composites consist in a thin film of electro-active polymers (Nafion R for example) sandwiched between two metallic electrodes. They can be used as sensors or actuators. The polymer is saturated with water, which causes…
We study and compare different numerical differential equation solvers on the basis of numerical complexity, energy conservation, and stable solution in phase-space for the Simple Harmonic Oscillation (SHM) problem. We conclude and show…
We consider the effects of electron-hole interaction, 2D confinement and applied electric field on direct allowed transitions in III-V semiconductors, with InGaAs as a study case. Instead of Coulomb interaction, we use Gaussian potential.…
The dynamic electron-ion collisions play an important rolein determining the static and transport properties of warmdense matter (WDM). Electron force field (eFF) method is applied to study the ionic transport properties of warm…
In simulations of compressible flows, the conservative finite difference method (FDM) based on the nonlinear upwind schemes, e.g. WENO5, might violate free-stream preserving (FP), due to the loss of the geometric conservation law (GCL)…
Iterative solvers are widely used to accurately simulate physical systems. These solvers require initial guesses to generate a sequence of improving approximate solutions. In this contribution, we introduce a novel method to accelerate…
We propose a novel method for the direct numerical simulation of interfacial flows involving large density contrasts, using a Volume-of-Fluid method. We employ the conservative formulation of the incompressible Navier-Stokes equations for…
In the photonic design problem, a scientist or engineer chooses the physical parameters of a device to best match some desired device behavior. Many instances of the photonic design problem can be naturally stated as a mathematical…
Efficient screening of chemicals is essential for exploring new materials. However, the search space is astronomically large, making calculations with conventional computers infeasible. For example, an $N$-component system of organic…
We investigate a hybrid numerical algorithm aimed at the large-scale cosmological N-body simulation for the on-going and the future high precious sky surveys. It makes use of a truncated Fast Multiple Method (FMM) for short-range gravity,…
We propose the combination of forward shape derivatives and the use of an iterative inversion scheme for Bayesian optimization to find optimal designs of nanophotonic devices. This approach widens the range of applicability of Bayesian…
We present a tensor-structured algorithm for efficient large-scale DFT calculations by constructing a Tucker tensor basis that is adapted to the Kohn-Sham Hamiltonian and localized in real-space. The proposed approach uses an additive…
In computational fluid dynamics, there is an inevitable trade off between accuracy and computational cost. In this work, a novel multi-fidelity deep generative model is introduced for the surrogate modeling of high-fidelity turbulent flow…
We present a general and convenient first principle method to study near-field radiative heat transfer. We show that the Landauer-like expression of heat flux can be expressed in terms of a frequency and wave-vector dependent macroscopic…
Molecular dynamics is a powerful simulation tool to explore material properties. Most of the realistic material systems are too large to be simulated with first-principles molecular dynamics. Classical molecular dynamics has lower…
One of the main applications of atomistic computer simulations is the calculation of ligand binding energies. The accuracy of these calculations depends on the force field quality and on the thoroughness of configuration sampling. Sampling…