2 research outputs found
Efficient single-grid and multi-grid solvers for real-space orbital-free density functional theory
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