Bibliographic Citation
| Document | For copies of Journal Articles, please contact the Publisher or your local public or university library and refer to the information in the Resource Relation field. For copies of other documents, please see the Availability, Publisher, Research Organization, Resource Relation and/or Author (affiliation information) fields and/or Document Availability. |
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| DOI | http://dx.doi.org/10.1006/jcph.2000.6440 |
| Title | Parallel empirical pseudopotential electronic structure calculations for million atom systems |
| Creator/Author | Canning, A. ; Wang, L.W. ; Williamson, A. ; Zunger, A. |
| Publication Date | 2000 May 01 |
| OSTI Identifier | OSTI ID: 20030414 |
| DOE Contract Number | AC36-99GO10337; AC03-76SF00098 |
| Other Number(s) | Journal ID: ISSN 0021-9991; JCTPAH; TRN: IM200022%%40 |
| Resource Type | Journal Article |
| 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 |
| Subject | 36 MATERIALS SCIENCE; 99 GENERAL AND MISCELLANEOUS//MATHEMATICS, COMPUTING, AND INFORMATION SCIENCE; ELECTRONIC STRUCTURE; SEMICONDUCTOR MATERIALS; PARALLEL PROCESSING; ALGORITHMS; CALCULATION METHODS; WAVE FUNCTIONS |
| Description/Abstract | 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. |
| Country of Publication | United States |
| Language | English |
| Format | Medium: X; Size: page(s) 29-41 |
| System Entry Date | 2008 Feb 08 |
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Last Updated: 11/19/2009