A divide-and-conquer linear scaling three dimensional fragment method for large scale electronic structure calculations
Journal Article
·
· Journal of Physcis: Condensed Matter
OSTI ID:935708
We present a new linear scaling ab initio total energy electronic structure calculation method based on the divide-and-conquer strategy. This method is simple to implement, easily to parallelize, and produces very accurate results when compared with the direct ab initio method. The method has been tested using up to 8,000 processors, and has been used to calculate nanosystems up to 15,000 atoms.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
- Sponsoring Organization:
- Computational Research Division
- DOE Contract Number:
- DE-AC02-05CH11231
- OSTI ID:
- 935708
- Report Number(s):
- LBNL-724E; TRN: US200816%%853
- Journal Information:
- Journal of Physcis: Condensed Matter, Vol. 20; Related Information: Journal Publication Date: 2008
- Country of Publication:
- United States
- Language:
- English
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