Analysis 0f the divide-and-conquer method for electronic structure calculations
Publication
, Journal Article
Chen, J; Lu, J
Published in: Mathematics of Computation
January 1, 2016
We study the accuracy of the divide-and-conquer method for electronic structure calculations. The analysis is conducted for a prototypical subdomain problem in the method. We prove that the pointwise difference between electron densities of the global system and the subsystem decays exponentially as a function of the distance away from the boundary of the subsystem, under the gap assumption of both the global system and the subsystem. We show that the gap assumption is crucial for the accuracy of the divide-and-conquer method by numerical examples. In particular, we show examples with the loss of accuracy when the gap assumption of the subsystem is invalid.
Duke Scholars
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Published In
Mathematics of Computation
DOI
ISSN
0025-5718
Publication Date
January 1, 2016
Volume
85
Issue
302
Start / End Page
2919 / 2938
Related Subject Headings
- Numerical & Computational Mathematics
- 4903 Numerical and computational mathematics
- 4901 Applied mathematics
- 0802 Computation Theory and Mathematics
- 0103 Numerical and Computational Mathematics
- 0102 Applied Mathematics
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Chen, J., & Lu, J. (2016). Analysis 0f the divide-and-conquer method for electronic structure calculations. Mathematics of Computation, 85(302), 2919–2938. https://doi.org/10.1090/mcom/3066
Chen, J., and J. Lu. “Analysis 0f the divide-and-conquer method for electronic structure calculations.” Mathematics of Computation 85, no. 302 (January 1, 2016): 2919–38. https://doi.org/10.1090/mcom/3066.
Chen J, Lu J. Analysis 0f the divide-and-conquer method for electronic structure calculations. Mathematics of Computation. 2016 Jan 1;85(302):2919–38.
Chen, J., and J. Lu. “Analysis 0f the divide-and-conquer method for electronic structure calculations.” Mathematics of Computation, vol. 85, no. 302, Jan. 2016, pp. 2919–38. Scopus, doi:10.1090/mcom/3066.
Chen J, Lu J. Analysis 0f the divide-and-conquer method for electronic structure calculations. Mathematics of Computation. 2016 Jan 1;85(302):2919–2938.
Published In
Mathematics of Computation
DOI
ISSN
0025-5718
Publication Date
January 1, 2016
Volume
85
Issue
302
Start / End Page
2919 / 2938
Related Subject Headings
- Numerical & Computational Mathematics
- 4903 Numerical and computational mathematics
- 4901 Applied mathematics
- 0802 Computation Theory and Mathematics
- 0103 Numerical and Computational Mathematics
- 0102 Applied Mathematics