相关论文: One-way multigrid method in electronic structure c…
A self-learning algebraic multigrid method for dominant and minimal singular triplets and eigenpairs is described. The method consists of two multilevel phases. In the first, multiplicative phase (setup phase), tentative singular triplets…
In this paper, we develop a multigrid method on unstructured shape-regular grids. For a general shape-regular unstructured grid of ${\cal O}(N)$ elements, we present a construction of an auxiliary coarse grid hierarchy on which a geometric…
A general real-space multigrid algorithm for the self-consistent solution of the Kohn-Sham equations appearing in the state-of-the-art electronic-structure calculations is described. The most important part of the method is the multigrid…
This note proposes an efficient preconditioner for solving linear and semi-linear parabolic equations. With the Crank-Nicholson time stepping method, the algebraic system of equations at each time step is solved with the conjugate gradient…
The physics of electronic energy level alignment at interfaces formed between molecules and metals can in general be accurately captured by the \emph{ab initio} $GW$ approach. However, the computational cost of such $GW$ calculations for…
An interior point method for the structural topology optimization is proposed. The linear systems arising in the method are solved by the conjugate gradient method preconditioned by geometric multigrid. The resulting method is then compared…
In this paper, we investigate the combination of multigrid methods and neural networks, starting from a Finite Element discretization of an elliptic PDE. Multigrid methods use interpolation operators to transfer information between…
We present a multigrid iterative algorithm for solving a system of coupled free boundary problems for pricing American put options with regime-switching. The algorithm is based on our recently developed compact finite difference scheme…
Multigrid methods have proven to be an invaluable tool to efficiently solve large sparse linear systems arising in the discretization of partial differential equations (PDEs). Algebraic multigrid methods and in particular adaptive algebraic…
Algebraic multigrid (AMG) methods are powerful solvers with linear or near-linear computational complexity for certain classes of linear systems, Ax=b. Broadening the scope of problems that AMG can effectively solve requires the development…
We propose an unconditionally energy-stable, orthonormality-preserving, component-wise splitting iterative scheme for the Kohn-Sham gradient flow based model in the electronic structure calculation. We first study the scheme discretized in…
We present an efficient, robust and fully GPU-accelerated aggregation-based algebraic multigrid preconditioning technique for the solution of large sparse linear systems. These linear systems arise from the discretization of elliptic PDEs.…
The goal of this primer is to provide a relatively short exposition of the basics of multigrid methods, simplified by focusing on fundamental concepts in a variational setting. This is done by way of a quadratic energy minimization…
Due to its optimal complexity, the multigrid (MG) method is one of the most popular approaches for solving large-scale linear systems arising from the discretization of partial differential equations. However, the parallel implementation of…
The aim of this paper is to develop an algebraic multigrid method to solve eigenvalue problems based on the combination of the multilevel correction scheme and the algebraic multigrid method for linear equations. Our approach uses the…
We introduce a new iterative method for computing solutions of elliptic equations with random rapidly oscillating coefficients. Similarly to a multigrid method, each step of the iteration involves different computations meant to address…
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…
In this paper, we present an efficient adaptive multigrid strategy for the geometry optimization of large-scale three dimensional molecular mechanics. The resulting method can achieve significantly reduced complexity by exploiting the…
This work considers energy management in a grid-connected microgrid which consists of multiple conventional generators (CGs), renewable generators (RGs) and energy storage systems (ESSs). A two-stage optimization approach is presented to…
We present a fully grid-based approach for solving Hartree-Fock and all-electron Kohn-Sham equations based on low-rank approximation of three-dimensional electron orbitals. Due to the low-rank structure the total complexity of the algorithm…