Related papers: Elliptic preconditioner for accelerating the self …
We present a computationally efficient approach to solve the time-dependent Kohn-Sham equations in real-time using higher-order finite-element spatial discretization, applicable to both pseudopotential and all-electron calculations. To this…
We devise 3-field and 4-field finite element approximations of a system describing the steady state of an incompressible heat-conducting fluid with implicit non-Newtonian rheology. We prove that the sequence of numerical approximations…
We present a preconditioner for saddle point problems. The proposed preconditioner is extracted from a stationary iterative method which is convergent under a mild condition. Some properties of the preconditioner as well as the eigenvalues…
In this paper, we propose and analyze an efficient preconditioning method for the elliptic problem based on the reconstructed discontinuous approximation method. We reconstruct a high-order piecewise polynomial space that arbitrary order…
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…
Due to the wide separation of time scales in geophysical fluid dynamics, semi-implicit time integrators are commonly used in operational atmospheric forecast models. They guarantee the stable treatment of fast (acoustic and gravity) waves,…
The self-consistent field (SCF) iteration, combined with its variants, is one of the most widely used algorithms in quantum chemistry. We propose a procedure to adapt the SCF iteration for the p-Laplacian eigenproblem, which is an important…
This paper introduces a new sweeping preconditioner for the iterative solution of the variable coefficient Helmholtz equation in two and three dimensions. The algorithms follow the general structure of constructing an approximate $LDL^t$…
The paper proposes a method to obtain the optimal basis set for solving the self consistent field (SCF) equations for large atomic systems in order to calculate the energy barriers in tunneling structures, with higher accuracy and speed.…
We present for the first time an efficient iterative method to directly solve the four-component Dirac-Kohn-Sham (DKS) density functional theory. Due to the existence of the negative energy continuum in the DKS operator, the existing…
Implicit solvers for atmospheric models are often accelerated via the solution of a preconditioned system. For block preconditioners this typically involves the factorisation of the (approximate) Jacobian resulting from linearization of the…
In this paper, a robust and effective preconditioner for the fast Method of Moments(MoM) based Hierarchal Electric Field Integral Equation(EFIE) solver is proposed using symmetric near-field Schur's complement method. In this…
We present a real-space formulation and higher-order finite-difference implementation of periodic Orbital-free Density Functional Theory (OF-DFT). Specifically, utilizing a local reformulation of the electrostatic and kernel terms, we…
Widely employed for the accurate solution of the electroencephalography forward problem, the symmetric formulation gives rise to a first kind, ill-conditioned operator ill-suited for complex modelling scenarios. This work presents a novel…
In this paper, we propose and evaluate the performance of a unified computational framework for preconditioning systems of linear equations resulting from the solution of coupled problems with monolithic schemes. The framework is composed…
Many scientific and engineering challenges can be formulated as optimization problems which are constrained by partial differential equations (PDEs). These include inverse problems, control problems, and design problems. As a major…
Shifted Laplacian multigrid preconditioner has become a tool du jour for solving highly indefinite Helmholtz equations. The idea is to add a complex damping to the original Helmholtz operator and then apply a multigrid processing to the…
This work considers the iterative solution of large-scale problems subject to non-symmetric matrices or operators arising in discretizations of (port-)Hamiltonian partial differential equations. We consider problems governed by an operator…
In this paper, we address the efficient numerical solution of linear and quadratic programming problems, often of large scale. With this aim, we devise an infeasible interior point method, blended with the proximal method of multipliers,…
In this study, we address the challenge of solving elliptic equations with quasiperiodic coefficients. To achieve accurate and efficient computation, we introduce the projection method, which enables the embedding of quasiperiodic systems…