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
Generalized Gradient Approximation Made Simple
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Cited by
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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
Generalized Density-Functional Tight-Binding Repulsive Potentials from Unsupervised Machine Learning
Kranz, J. J., Kubillus, M., Ramakrishnan, R., von Lilienfeld, O. A., & Elstner, M. (2018) · Journal of Chemical Theory and Computation · doi:10.1021/acs.jctc.7b00933 · Cited by 63
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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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