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An Efficient Implementation of Multiscale Simulation Software PNP-cDFT

Published online by Cambridge University Press:  12 July 2012

Da Meng ,
Guang Lin  and
Maria L. Sushko
Da Meng
Affiliation:
Pacific Northwest National Laboratory, Richland, WA 99352, U.S.A.
Guang Lin*
Affiliation:
Pacific Northwest National Laboratory, Richland, WA 99352, U.S.A.
Maria L. Sushko
Affiliation:
Pacific Northwest National Laboratory, Richland, WA 99352, U.S.A.
*
*[email protected]
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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.

Keywords

electronic materialenergy storageelectrical properties
Type
Articles
Information
MRS Online Proceedings Library (OPL) , Volume 1470: Symposium XX – Computational Materials Design in Heterogeneous Systems , 2012 , mrss12-1470-xx01-07
Copyright
Copyright © Materials Research Society 2012

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References

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