Performance comparison of conjugate gradient density matrix search and Chebyshev expansion methods for avoiding diagonalization in large-scale electronic structure calculations

Date
1998
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Abstract

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.

Description
Advisor
Degree
Master of Arts
Type
Thesis
Keywords
Physical chemistry, Theoretical chemistry
Citation

Bates, Kevin. "Performance comparison of conjugate gradient density matrix search and Chebyshev expansion methods for avoiding diagonalization in large-scale electronic structure calculations." (1998) Master’s Thesis, Rice University. https://hdl.handle.net/1911/20474.

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