论文标题
有效的单网格和多网格求解器，用于无空间轨道密度理论
Efficient single-grid and multi-grid solvers for real-space orbital-free density functional theory
论文作者
论文摘要
为了提高真实空间轨道无密度功能理论的计算效率，这项工作通过直接为内部迭代提供封闭形式的解决方案，并使用改进的分配方法来加速外部迭代中的线路搜索过程，并将单网格求解器扩展到多机网求解器，从而开发出新的单网格求解器。数值示例表明，与文献中的方法相比，提出的单网格求解器可以通过两个数量级来提高计算效率，而多网格求解器甚至可以在需要高分辨率电子密度的情况下提高计算效率。
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.
