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- W4376127793 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 while maintaining high level of accuracy, the proposed single-grid solver can improve the computational efficiencies by two orders of magnitude comparing with the methods in the literature (For example, the ground state energy of a 45×45×45 FCC Aluminum cluster (376786 atoms) can be computed within 4h27min on a desktop computer.) and the multi-grid solver can improve the computational efficiencies even once for the cases where high-resolution electron densities are needed." @default.
- W4376127793 created "2023-05-12" @default.
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- W4376127793 date "2023-09-01" @default.
- W4376127793 modified "2023-09-24" @default.
- W4376127793 title "Efficient single-grid and multi-grid solvers for real-space orbital-free density functional theory" @default.
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- W4376127793 doi "https://doi.org/10.1016/j.cpc.2023.108778" @default.
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