Efficient single-grid and multi-grid solvers for real-space orbital-free density functional theory
Computational Physics
2023-05-16 v1 Quantum Physics
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.
Cite
@article{arxiv.2205.02311,
title = {Efficient single-grid and multi-grid solvers for real-space orbital-free density functional theory},
author = {Ling-Ze Bu and Wei Wang},
journal= {arXiv preprint arXiv:2205.02311},
year = {2023}
}