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

• URL: http://arxiv.org/abs/2205.02311v1
• Date: Tue, 3 May 2022 13:19:18 GMT
• Title: Efficient single-grid and multi-grid solvers for real-space orbital-free density functional theory
• Authors: Ling-Ze Bu, Wei Wang
• Abstract summary: This work develops a new single-grid solver to improve the computational efficiencies of the real-space orbital-free density functional theory. Numerical examples show that the proposed single-grid solver can improve the computational efficiencies by two orders of magnitude.
• Score: 5.623232537411766
• License: http://creativecommons.org/licenses/by-nc-sa/4.0/
• 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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