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DFTB+, a Sparse Matrix-Based Implementation of the DFTB Method
Abstract
A new Fortran 95 implementation of the DFTB (density functional-based tight binding) method has been developed, where the sparsity of the DFTB system of equations has been exploited. Conventional dense algebra is used only to evaluate the eigenproblems of the system and long-range Coulombic terms, but drop-in O(N) or O(N2) modules are planned to replace the small code sections that these entail. The developed sparse storage structure is discussed in detail, and a short overview of other features of the new code is given.
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Metadata
- Authors
- Aradi, B., Hourahine, B., & Frauenheim, T.
- Venue
- The Journal of Physical Chemistry A
- Publisher
- American Chemical Society (ACS)
- Published
- 2007-06-14
- Volume
- 111
- Issue
- 26
- Pages
- 5678-5684
- ISSN
- 1089-5639 (ISSN-L)
- 1520-5215
- OpenAlex
- W2092077040
- Cited by
- 1,693
- References
- 0
- FWCI
- 10.39
- Type
- journal article
- Language
- en
- Open access
- closed
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.
