Efficient single-grid and multi-grid solvers for real-space orbital-free density functional theory

DOI10.1016/J.CPC.2023.108778MaRDI QIDQ6115295zbMATH OpenFDO

Authors Ling-Ze Bu, Wei Wang

Publication date 12 July 2023

Published in Computer Physics Communications (Search for Journal in Brave)

Full work available at URL https://arxiv.org/abs/2205.02311

zbMATH Keywords

analytical Poisson solverimproved bisection methodmulti-grid methodorbital-free density functional theoryreal-space methods

Mathematics Subject Classification ID

Mechanics of deformable solids (74-XX) Statistical mechanics, structure of matter (82-XX)

Abstract: To improve the computational efficiencies of the real-space orbital-free density functional theory, this work develops a new single-grid solver by directly providing the closed-form solution to the inner iteration and using an improved bisection method to accelerate the line search process in the outer iteration, and extended the single-grid solver to a multi-grid solver. Numerical examples show that the proposed single-grid solver can improve the computational efficiencies by two orders of magnitude comparing with the methods in the literature and the multi-grid solver can improve the computational efficiencies even once for the cases where high-resolution electron densities are needed.

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Cited in

(5)

• Sparse grids approximation of Goldstone diagrams in electronic structure calculations
• scientific article; zbMATH DE number 5371722 (Why is no real title available?)
• Efficient multi-scale computation of products of orbitals in electronic structure calculations
• An Orthogonalization-Free Parallelizable Framework for All-Electron Calculations in Density Functional Theory
• CONUNDrum: a program for orbital-free density functional theory calculations

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