On preconditioning the self-consistent field iteration in real-space Density Functional Theory

Abstract

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 Fourier space using a rational function, we express its real-space application in terms of the solution of sparse Helmholtz-type systems. Using the truncated-Kerker and Resta preconditioners as representative examples, we show that the proposed real-space method is both accurate and efficient, requiring the solution of a single linear system, while accelerating self-consistency to the same extent as its exact Fourier-space counterpart.

11 pages, 4 figures

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Cited by in corpus (9)

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• Black-box inhomogeneous preconditioning for self-consistent field iterations in density functional theory
• Implementation of Perdew-Zunger self-interaction correction in real space using Fermi-Löwdin orbitals
• Real-space density kernel method for Kohn-Sham density functional theory calculations at high temperature
• SPARC: Simulation Package for Ab-initio Real-space Calculations
• M-SPARC: MATLAB-Simulation Package for Ab-initio Real-space Calculations
• Resta-like preconditioning for self-consistent field iterations in the linearized augmented planewave method