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An object-oriented scripting interface to a legacy electronic structure code
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The authors have created an object-oriented scripting interface to a mature density functional theory code. The interface gives users a high-level, flexible handle on the code without rewriting the underlying number-crunching code. The authors also discuss the design issues and advantages of homogeneous interfaces.
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Metadata
- Authors
- Bahn, S. R., & Jacobsen, K. W.
- Venue
- Computing in Science & Engineering
- Published
- 2002
- Volume
- 4
- Issue
- 3
- Pages
- 56-66
- ISSN
- 1521-9615 (ISSN-L)
- OpenAlex
- W1981491642
- Cited by
- 1,359
- References
- 0
- FWCI
- 17.78
- Type
- journal article
- Language
- en
- Open access
- green
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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.
