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Title: 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.
Authors: ; ; ;
Publication Date:
OSTI Identifier:20030414
DOE Contract Number:AC36-99GO10337; AC03-76SF00098
Resource Type:Journal Article
Data Type:
Resource Relation:Journal Name: Journal of Computational Physics; Journal Volume: 160; Journal Issue: 1; Other Information: PBD: 1 May 2000
Research Org:Lawrence Berkeley National Lab, CA (US)
Sponsoring Org:US Department of Energy
Country of Publication:United States
Language:English
Subject: 36 MATERIALS SCIENCE; 99 GENERAL AND MISCELLANEOUS//MATHEMATICS, COMPUTING, AND INFORMATION SCIENCE; ELECTRONIC STRUCTURE; SEMICONDUCTOR MATERIALS; PARALLEL PROCESSING; ALGORITHMS; CALCULATION METHODS; WAVE FUNCTIONS