Parallel empirical pseudopotential electronic structure calculations for million atom systems
Parallel empirical pseudopotential electronic structure calculations for million atom systems The authors present a parallel implementation of the previously developed folded spectrum method for empirical pseudopotential electronic calculations. With the parallel implementation the authors can calculate a small number of electronic states for systems of up to one million atoms. A plane-wave basis is used to expand the wavefunctions in the same way as is commonly used in ab initio calculations, but the potential is a fixed external potential generated using atomistic empirical pseudopotentials. Two techniques allow the calculation to scale to million atom systems. First, the previously developed folded spectrum method allows them to calculate directly a few electronic states of interest around the gap. This makes the scaling of the calculation O(N) for an N atom system and a fixed number of electronic states. Second, they have now developed an efficient parallel implementation of the algorithm that scales up to hundreds of processors, giving them the memory and computer power to simulate one million atoms. The program's performance is demonstrated for many large semiconductor nanostructure systems.
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