Related papers: Elliptic preconditioner for accelerating the self …
Kerker preconditioner, based on the dielectric function of homogeneous electron gas, is designed to accelerate the self-consistent field (SCF) iteration in the density functional theory (DFT) calculations. However, question still remains…
We present an efficient preconditioning technique for accelerating the fixed point iteration in real-space Kohn-Sham density functional theory (DFT) calculations. The preconditioner uses a low rank approximation of the dielectric matrix…
We propose a new preconditioner based on the local density of states for computing the self-consistent problem in Kohn-Sham density functional theory. This preconditioner is inexpensive and able to cure the long-range charge sloshing known…
We present a real-space formulation for isotropic Fourier-space preconditioners used to accelerate the self-consistent field iteration in Density Functional Theory calculations. Specifically, after approximating the preconditioner in…
This paper introduces the localized sparsifying preconditioner for the pseudospectral approximations of indefinite systems on periodic structures. The work is built on top of the recently proposed sparsifying preconditioner with two major…
We propose an unconditionally robust and highly effective preconditioner for general symmetric positive definite (SPD) matrices based on structured incomplete factorization (SIF), called enhanced SIF (eSIF) preconditioner. The original SIF…
It is well known that the self-consistent field (SCF) iteration for solving the Kohn-Sham (KS) equation often fails to converge, yet there is no clear explanation. In this paper, we investigate the SCF iteration from the perspective of…
Self-consistent field theory (SCFT) is one of the most widely-used framework in studying the equilibrium phase behaviors of inhomogenous polymers. For liquid crystalline polymeric systems, the main numerical challenges of solving SCFT…
We propose a preconditioner to accelerate the convergence of the GMRES iterative method for solving the system of linear equations obtained from discretize-then-optimize approach applied to optimal control problems constrained by a partial…
We propose a novel adaptive damping algorithm for the self-consistent field (SCF) iterations of Kohn-Sham density-functional theory, using a backtracking line search to automatically adjust the damping in each SCF step. This line search is…
We explore a scaled spectral preconditioner for the efficient solution of sequences of symmetric and positive-definite linear systems. We design the scaled preconditioner not only as an approximation of the inverse of the linear system but…
The hierarchical interpolative factorization for elliptic partial differential equations is a fast algorithm for approximate sparse matrix inversion in linear or quasilinear time. Its accuracy can degrade, however, when applied to strongly…
The relaxed physical factorization (RPF) preconditioner is a recent algorithm allowing for the efficient and robust solution to the block linear systems arising from the three-field displacement-velocity-pressure formulation of coupled…
We consider linear systems arising from the use of the finite element method for solving scalar linear elliptic problems. Our main result is that these linear systems, which are symmetric and positive semidefinite, are well approximated by…
This article introduces an iterative method for solving nonsingular non-Hermitian positive semidefinite systems of linear equations. To construct the iteration process, the coefficient matrix is split into two non-Hermitian positive…
The goal of this paper is to propose preconditioners for the system of linear equations that arises from a discretization of fourth order elliptic problems using spectral element methods. These preconditioners are constructed using…
Self-consistent field theory (SCFT) has proven to be a powerful tool for modeling equilibrium microstructures of soft materials, particularly for multiblock polymers. A very successful approach to numerically solving the SCFT set of…
We develop a simple algorithmic framework to solve large-scale symmetric positive definite linear systems. At its core, the framework relies on two components: (1) a norm-convergent iterative method (i.e. smoother) and (2) a preconditioner.…
We construct a locally-lexicographic SSOR preconditioner to accelerate the parallel iterative solution of linear systems of equations for two improved discretizations of lattice fermions: the Sheikholeslami-Wohlert scheme where a…
A two-step preconditioned iterative method based on the Hermitian/Skew-Hermitian splitting is applied to the solution of nonsymmetric linear systems arising from the Finite Element approximation of convection-diffusion equations. The…