DOI: 10.1063/1.472136. Linear-scaling semiempirical quantum calculations for macromolecules

Linear-scaling semiempirical quantum calculations for macromolecules

10.1063/1.472136

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

A linear-scaling method to carry out semiempirical quantum mechanical calculations for large systems has been developed based on the density matrix version of the divide-and-conquer approach. The method has been tested and demonstrated to be accurate and efficient. With this implementation, semiempirical quantum mechanical calculations are made possible for large molecules over 9000 atoms on a typical workstation. For biological macromolecules, solvent effects are included with a dielectric continuum model.

Bibliography

Lee, T.-S., York, D. M., & Yang, W. (1996). Linear-scaling semiempirical quantum calculations for macromolecules. The Journal of Chemical Physics, 105(7), 2744â2750.

Authors 3

Tai-Sung Lee (first)
Darrin M. York (additional)
Weitao Yang (additional)

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Dates

Type	When
Created	23 years ago (July 26, 2002, 8:15 a.m.)
Deposited	1 year, 6 months ago (Feb. 6, 2024, 8:13 p.m.)
Indexed	3 weeks, 1 day ago (Aug. 2, 2025, 1:13 a.m.)
Issued	29 years ago (Aug. 15, 1996)
Published	29 years ago (Aug. 15, 1996)
Published Print	29 years ago (Aug. 15, 1996)

Funders 0

None

BibTeX

@article{Lee_1996, title={Linear-scaling semiempirical quantum calculations for macromolecules}, volume={105}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.472136}, DOI={10.1063/1.472136}, number={7}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Lee, Tai-Sung and York, Darrin M. and Yang, Weitao}, year={1996}, month=aug, pages={2744–2750} }

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