The DOI matches its Crossref record; 3 of the 3 references it cites were found in a registry or an index.
DFTB3: Extension of the Self-Consistent-Charge Density-Functional Tight-Binding Method (SCC-DFTB)
Open accessAbstract
The self-consistent-charge density-functional tight-binding method (SCC-DFTB) is an approximate quantum chemical method derived from density functional theory (DFT) based on a second-order expansion of the DFT total energy around a reference density. In the present study we combine earlier extensions and improve them consistently with, first, an improved Coulomb interaction between atomic partial charges, and second, the complete third-order expansion of the DFT total energy. These modifications lead us to the next generation of the DFTB methodology called DFTB3, which substantially improves the description of charged systems containing elements C, H, N, O, and P, especially regarding hydrogen binding energies and proton affinities. As a result, DFTB3 is particularly applicable to biomolecular systems. Remaining challenges and possible solutions are also briefly discussed.
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Cites
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Cited by
Christensen, A. S., Kubař, T., Cui, Q., & Elstner, M. (2016) · Chemical Reviews · doi:10.1021/acs.chemrev.5b00584 · Cited by 446
Self-citationBarely porous organic cages for hydrogen isotope separation
Liu, M., Zhang, L., Little, M. A., Kapil, V., Ceriotti, M., Yang, S., Ding, L., Holden, D. L., Balderas-Xicohténcatl, R., He, D., et al. (2019) · Science · doi:10.1126/science.aax7427 · Cited by 399
Nandy, A., Duan, C., Taylor, M. G., Liu, F., Steeves, A. H., & Kulik, H. J. (2021) · Chemical Reviews · doi:10.1021/acs.chemrev.1c00347 · Cited by 358
CHARMM at 45: Enhancements in Accessibility, Functionality, and Speed
Hwang, W., Austin, S. L., Blondel, A., Boittier, E. D., Boresch, S., Buck, M., Buckner, J., Caflisch, A., Chang, H.-T., Cheng, X., et al. (2024) · The Journal of Physical Chemistry B · doi:10.1021/acs.jpcb.4c04100 · Cited by 136
Self-citationJanet, J. P., Liu, F., Nandy, A., Duan, C., Yang, T., Lin, S., & Kulik, H. J. (2019) · Inorganic Chemistry · doi:10.1021/acs.inorgchem.9b00109 · Cited by 114
Metadata
- Authors
- Gaus, M., Cui, Q., & Elstner, M.
- Venue
- Journal of Chemical Theory and Computation
- Publisher
- American Chemical Society (ACS)
- Published
- 2011-03-10
- Volume
- 7
- Issue
- 4
- Pages
- 931-948
- ISSN
- 1549-9618 (ISSN-L)
- 1549-9626
- OpenAlex
- W1968166922
- Cited by
- 1,118
- References
- 3
- FWCI
- 15.64
- Type
- journal article
- Language
- en
- Open access
- green
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- Gaus, M., Cui, Q., & Elstner, M. (2011). DFTB3: Extension of the Self-Consistent-Charge Density-Functional Tight-Binding Method (SCC-DFTB). Journal of Chemical Theory and Computation. https://doi.org/10.1021/ct100684s
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