The DOI matches its Crossref record; 85 of the 85 references it cites were found in a registry or an index.
octopus:a tool for the application of time‐dependent density functional theory
Open accessAbstract
We report on the background, current status, and current lines of development of theoctopusproject. This program materializes the main equations of density‐functional theory in the ground state, and of time‐dependent density‐functional theory for dynamical effects. The focus is nowadays placed on the optical (i.e. electronic) linear response properties of nanostructures and biomolecules, and on the non‐linear response to high‐intensity fields of finite systems, with particular attention to the coupled ionic‐electronic motion (i.e. photo‐chemical processes). In addition, we are currently extending the code to the treatment of periodic systems (both to one‐dimensional chains, two‐dimensional slabs, or fully periodic solids), magnetic properties (ground state properties and excitations), and to the field of quantum‐mechanical transport or “molecular electronics.” In this communication, we concentrate on the development of the methodology: we review the essential numerical schemes used in the code, and report on the most recent implementations, with special attention to the introduction of adaptive coordinates, to the extension of our real‐space technique to tackle periodic systems, and on large‐scale parallelization. More information on the code, as well as the code itself, can be found at http://www.tddft.org/programs/octopus/. (© 2006 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
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Cites
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Density functional theory for transition metals and transition metal chemistry
Cramer, C. J., & Truhlar, D. G. (2009) · Physical Chemistry Chemical Physics · doi:10.1039/b907148b · Cited by 1,648
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From DFT to machine learning: recent approaches to materials science–a review
Schleder, G. R., Padilha, A. C. M., Acosta, C. M., Costa, M., & Fazzio, A. (2019) · Journal of Physics: Materials · doi:10.1088/2515-7639/ab084b · Cited by 852
Andrea Rozzi, C., Maria Falke, S., Spallanzani, N., Rubio, A., Molinari, E., Brida, D., Maiuri, M., Cerullo, G., Schramm, H., Christoffers, J., et al. (2013) · Nature Communications · doi:10.1038/ncomms2603 · Cited by 282
Self-citationCombining Wave Function Methods with Density Functional Theory for Excited States
Ghosh, S., Verma, P., Cramer, C. J., Gagliardi, L., & Truhlar, D. G. (2018) · Chemical Reviews · doi:10.1021/acs.chemrev.8b00193 · Cited by 253
Metadata
- Authors
- Castro, A., Appel, H., Oliveira, M., Rozzi, C. A., Andrade, X., Lorenzen, F., Marques, M. A. L., Gross, E. K. U., & Rubio, A.
- Venue
- physica status solidi (b)
- Publisher
- Wiley
- Published
- 2006-06-29
- Volume
- 243
- Issue
- 11
- Pages
- 2465-2488
- ISSN
- 0370-1972 (ISSN-L)
- 1521-3951
- OpenAlex
- W1977146182
- Cited by
- 894
- References
- 85
- FWCI
- 17.18
- Type
- journal article
- Language
- en
- Open access
- bronze
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- Castro, A., Appel, H., Oliveira, M., Rozzi, C. A., Andrade, X., Lorenzen, F., Marques, M. A. L., Gross, E. K. U., & Rubio, A. (2006). octopus:a tool for the application of time‐dependent density functional theory. physica status solidi (b). https://doi.org/10.1002/pssb.200642067
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