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 truncated 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 for both 1D and 3D systems. It also shows that the truncated versions of cDFT improve the efficiency of the methods substantially.
Revised: September 5, 2012 |
Published: July 23, 2012
Citation
Meng D., G. Lin, and M.L. Sushko. 2012.An Efficient Implementation of Multiscale Simulation Software PNP-cDFT. In MRS Proceedings: Computational Materials Design in Heterogeneous Systems, 1470. New York:Cambridge University Press.PNNL-SA-87157.