We report a performance comparison of two linear-scaling
methods which avoid the diagonalization bottleneck of traditional
electronic structure algorithms. The Chebyshev expansion
method (CEWI) is implemented for carbon tight-binding
calculations of large systems and its memory and timing requirements
compared to those of our previously implemented
conjugate gradient density matrix search (CG-DMS). Benchmark
calculations are carried out on icosahedral fullerenes from
C60 to C8640 and the linear scaling memory and CPU requirements
of CEM demonstrated. We show that the CPU requisites
of CEM and CG-DMS are similar for calculations with comparable
accuracy.
Identifer | oai:union.ndltd.org:RICE/oai:scholarship.rice.edu:1911/20474 |
Date | January 1998 |
Source Sets | Rice University |
Language | English |
Detected Language | English |
Type | Thesis, Text |
Format | application/pdf |
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