相关论文: Multigrid Methods in Electronic Structure Calculat…
In this paper, we present an advanced high-order compact gas-kinetic scheme (CGKS) for 3D unstructured mixed-element meshes, augmented with a geometric multigrid technique to accelerate steady-state convergence. The scheme evolves…
This paper is concerned with developing an efficient numerical algorithm for fast implementation of the sparse grid method for computing the $d$-dimensional integral of a given function. The new algorithm, called the MDI-SG ({\em multilevel…
The GW approximation of many-body perturbation theory is an accurate method for computing electron addition and removal energies of molecules and solids. In a canonical implementation, however, its computational cost is $O(N^4)$ in the…
In this work, we present a high-fidelity and efficient point-particle direct numerical simulation framework based on a multi-block overset curvilinear grid system, enabling large-scale Lagrangian particle tracking in complex geometries with…
Finite element analysis of solid mechanics is a foundational tool of modern engineering, with low-order finite element methods and assembled sparse matrices representing the industry standard for implicit analysis. We use performance models…
Simulation of multiphase poromechanics involves solving a multi-physics problem in which multiphase flow and transport are tightly coupled with the porous medium deformation. To capture this dynamic interplay, fully implicit methods, also…
The energy transition entails a rapid uptake of renewable energy sources. Besides physical changes within the grid infrastructure, energy storage devices and their smart operation are key measures to master the resulting challenges like,…
In this paper, we consider numerical simulations of the nonlocal optical response of metallic nanostructure arrays inside a dielectric host, which is of particular interest to the nanoplasmonics community due to many unusual properties and…
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…
Quantum computing has shown great potential in various quantum chemical applications such as drug discovery, material design, and catalyst optimization. Although significant progress has been made in quantum simulation of simple molecules,…
Exascale computing delivers the raw power to simulate ever larger and more chemically realistic systems, but realizing this potential requires codes that can efficiently use thousands of processors. Our real-space multigrid (RMG) density…
We present a new method for calculating electronic states in low-dimensional semiconductor heterostructures, which is based on the real-space Hamiltonian in the envelope function approximation. The numerical implementation of the method is…
In microscopic mechanical systems interactions between elastic structures are often mediated by the hydrodynamics of a solvent fluid. At microscopic scales the elastic structures are also subject to thermal fluctuations. Stochastic…
To numerically solve a generic elliptic equation on two-dimensional domains with rectangular Cartesian grids, we propose a cut-cell geometric multigrid method that features (1) general algorithmic steps that apply to two-dimensional…
It is shown how various ideas that are well established for the solution of Poisson's equation using plane wave and multigrid methods can be combined with wavelet concepts. The combination of wavelet concepts and multigrid techniques turns…
We describe a novel iterative strategy for Kohn-Sham density functional theory calculations aimed at large systems (> 1000 electrons), applicable to metals and insulators alike. In lieu of explicit diagonalization of the Kohn-Sham…
This paper compares the performance of seven different element agglomeration algorithms on unstructured triangular/tetrahedral meshes when used as part of a geometric multigrid. Five of these algorithms come from the literature on AMGe…
The interplay of electronic and nuclear degrees of freedom presents an outstanding problem in condensed matter physics and chemistry. Computational challenges arise especially for large systems, long time scales, in nonequilibrium, or in…
To improve the computational efficiency of heat transfer topology optimization, a Multigrid Assisted Reanalysis (MGAR) method is proposed in this study. The MGAR not only significantly improves the computational efficiency, but also…
An approach is given for solving large linear systems that combines Krylov methods with use of two different grid levels. Eigenvectors are computed on the coarse grid and used to deflate eigenvalues on the fine grid. GMRES-type methods are…