Related papers: On preconditioning the self-consistent field itera…
This paper introduces the sparsifying preconditioner for the pseudospectral approximation of highly indefinite systems on periodic structures, which include the frequency-domain response problems of the Helmholtz equation and the…
We discuss techniques for accelerating the self consistent field (SCF) iteration for solving the Kohn-Sham equations. These techniques are all based on constructing approximations to the inverse of the Jacobian associated with a fixed point…
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…
In this paper, we further investigate and refine the subspace-constrained preconditioning technique to enhance the theoretical and numerical convergence properties of randomized iterative methods for solving linear systems. In particular,…
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 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…
With the widespread use of self-consistent field methods, including Hartree-Fock and Density Functional Theory, the implications of accelerating these methods are immense. To this end, we develop a tensor hypercontraction construction with…
Convergence in self-consistent-field cycles can be a major computational bottleneck of density-functional theory calculations. We propose a Resta-like preconditioning method for full-potential all-electron calculations in the linearized…
This paper investigates a type of fast and flexible preconditioners to solve multilinear system $\mathcal{A}\textbf{x}^{m-1}=\textbf{b}$ with $\mathcal{M}$-tensor $\mathcal{A}$ and obtains some important convergent theorems about…
To precondition a large and sparse linear system, two direct methods for approximate factoring of the inverse are devised. The algorithms are fully parallelizable and appear to be more robust than the iterative methods suggested for the…
This review discusses progress in efficient solvers which have as their foundation a representation in real space, either through finite-difference or finite-element formulations. The relationship of real-space approaches to linear-scaling…
We present an accurate and efficient formulation for the calculation of phonons in real-space Kohn-Sham density functional theory. Specifically, employing a local exchange-correlation functional, norm-conserving pseudopotential in the…
We propose a k-space preconditioning formulation for accelerating the convergence of iterative Magnetic Resonance Imaging (MRI) reconstructions from non-uniformly sampled k-space data. Existing methods either use sampling density…
In this paper we generalize and improve a recently developed domain decomposition preconditioner for the iterative solution of discretized Helmholtz equations. We introduce an improved method for transmission at the internal boundaries…
Domain decomposition methods are among the most efficient for solving sparse linear systems of equations. Their effectiveness relies on a judiciously chosen coarse space. Originally introduced and theoretically proved to be efficient for…
In this article, we propose an efficient time-splitting Fourier pseudospectral method for the Wigner(-Poisson)-Fokker-Planck equations. The method achieves second-order accuracy in time and spectral accuracy in phase space, both of which…
We present an efficient real space formalism for hybrid exchange-correlation functionals in generalized Kohn-Sham density functional theory (DFT). In particular, we develop an efficient representation for any function of the real space…
We present a method to perform fully selfconsistent density-functional calculations, which scales linearly with the system size and which is well suited for very large systems. It uses strictly localized pseudoatomic orbitals as basis…
We develop a mean-field approach for multicomponent stochastic spatially extended systems and use it to obtain a multivariate nonlinear self-consistent Fokker-Planck equation defining the probability density of the state of the system,…
In this paper, an efficient solver for the Helmholtz equation using a noval approximation space is developed. The ingradients of the method include the approximation space recently proposed, a discontinuous Galerkin scheme extensively used,…