期刊
JOURNAL OF CHEMICAL PHYSICS
卷 138, 期 13, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.4796441
关键词
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资金
- Volkswagen Stiftung
- DFG [SFB 749]
We present a simple but accurate preselection method based on Schwarz integral estimates to determine the significant elements of the exact exchange matrix before its evaluation, thus providing an asymptotical linear-scaling behavior for non-metallic systems. Our screening procedure proves to be highly suitable for exchange matrix calculations on massively parallel computing architectures, such as graphical processing units, for which we present a first linear-scaling exchange matrix evaluation algorithm. (C) 2013 American Institute of Physics. [http://dx.doi.org/10.1063/1.4796441]
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