DOI: 10.1063/1.476927. Comparison of conjugate gradient density matrix search and Chebyshev expansion methods for avoiding diagonalization in large-scale electronic structure calculations

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

10.1063/1.476927

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

We report a comparison of two linear-scaling methods which avoid the diagonalization bottleneck of traditional electronic structure algorithms. The Chebyshev expansion method (CEM) 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 the CEM demonstrated. We show that the CPU requisites of the CEM and CG-DMS are similar for calculations with comparable accuracy.

Bibliography

Bates, K. R., Daniels, A. D., & Scuseria, G. E. (1998). Comparison of conjugate gradient density matrix search and Chebyshev expansion methods for avoiding diagonalization in large-scale electronic structure calculations. The Journal of Chemical Physics, 109(9), 3308â3312.

Authors 3

Kevin R. Bates (first)
Andrew D. Daniels (additional)
Gustavo E. Scuseria (additional)

References 25 Referenced 30

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Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 8:17 a.m.)
Deposited	2 years, 2 months ago (June 26, 2023, 7:48 a.m.)
Indexed	1 year, 6 months ago (Feb. 10, 2024, 9:59 p.m.)
Issued	27 years ago (Sept. 1, 1998)
Published	27 years ago (Sept. 1, 1998)
Published Print	27 years ago (Sept. 1, 1998)

Funders 0

None

BibTeX

@article{Bates_1998, title={Comparison of conjugate gradient density matrix search and Chebyshev expansion methods for avoiding diagonalization in large-scale electronic structure calculations}, volume={109}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.476927}, DOI={10.1063/1.476927}, number={9}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Bates, Kevin R. and Daniels, Andrew D. and Scuseria, Gustavo E.}, year={1998}, month=sep, pages={3308–3312} }

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