Abstract
An efficient implementation of PNP-cDFT, a multiscale method for computing the chemical potentials of charged species is designed and evaluated. Spatial decomposition of the multi particle system is employed in the parallelization of classical density functional theory (cDFT) algorithm. Furthermore, a truncation strategy is used to reduce the computational complexity of cDFT algorithm. The simulation results show that the parallel implementation has close to linear scalability in parallel computing environments. It also shows that the truncated versions of cDFT improve the efficiency of the methods substantially.
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Acknowledgments
The development of the PNP-cDFT software is supported by the Laboratory-Directed Research and Development Program at Pacific Northwest National Laboratory (PNNL). The study of surfactant self-assembly at surfaces is supported by the U.S. Department of Energy, Office of Basic EnergySciences, Division of Materials Sciences and Engineering under Award KC020105-FWP12152. PNNL is a multiprogram national laboratory operated for DOE by Battelle under contract DE-AC05-76RL01830.
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Meng, D., Lin, G. & Sushko, M.L. An Efficient Implementation of Multiscale Simulation Software PNP-cDFT. MRS Online Proceedings Library 1470, 1–5 (2012). https://doi.org/10.1557/opl.2012.1202
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DOI: https://doi.org/10.1557/opl.2012.1202