# Citing Octopus

Revision as of 09:31, 14 June 2019 by Nicolastd (talk | contribs) (→Specific references about Octopus features)

Octopus is a free program, so you have the right to use, change, distribute, and to publish papers with it without citing anyone (for as long as you follow the GPL license). However, the developers of Octopus are also scientists that need citations to bump their CVs. Therefore, we would be very happy if you could cite one or more papers concerning Octopus in your work.

### General Octopus papers

These are the main references about Octopus, you should cite at least one of these in an article that uses Octopus.

- X. Andrade, D. A. Strubbe, U. De Giovannini, A. H. Larsen, M. J. T. Oliveira, J. Alberdi-Rodriguez, A. Varas, I. Theophilou, N. Helbig, M. Verstraete, L. Stella, F. Nogueira, A. Aspuru-Guzik, A. Castro, M. A. L. Marques, and A. Rubio,
*Real-space grids and the Octopus code as tools for the development of new simulation approaches for electronic systems*, Physical Chemistry Chemical Physics**17**31371-31396 (2015)

- A. Castro, H. Appel, Micael Oliveira, C.A. Rozzi, X. Andrade, F. Lorenzen, M.A.L. Marques, E.K.U. Gross, and A. Rubio,
*octopus: a tool for the application of time-dependent density functional theory*, Phys. Stat. Sol. B**243**2465-2488 (2006)

- M.A.L. Marques, Alberto Castro, George F. Bertsch, and Angel Rubio,
*octopus: a first-principles tool for excited electron-ion dynamics*, Comput. Phys. Commun.**151**60-78 (2003)

### Specific references about Octopus features

If you use specific functionalities there are other references that you should cite as well.

- If you use the (TD)DFT+U part of the code:
- Tancogne-Dejean, Nicolas and Oliveira, Micael J. T. and Rubio, Angel,
*Self-consistent $\mathrm{DFT}+U$ method for real-space time-dependent density functional theory calculations*, Phys. Rev. B**96**245133 (2017)

- Tancogne-Dejean, Nicolas and Oliveira, Micael J. T. and Rubio, Angel,
- If you use the
**parallel version**of the code:- X. Andrade, J. Alberdi-Rodriguez, D. A. Strubbe, M. J. T. Oliveira, F. Nogueira, A. Castro, J. Muguerza, A. Arruabarrena, S. G. Louie, A. Aspuru-Guzik, A. Rubio, and M. A. L. Marques,
*Time-dependent density-functional theory in massively parallel computer architectures: the octopus project*, J. Phys.: Cond. Matt.**24**233202 (2012)

- X. Andrade, J. Alberdi-Rodriguez, D. A. Strubbe, M. J. T. Oliveira, F. Nogueira, A. Castro, J. Muguerza, A. Arruabarrena, S. G. Louie, A. Aspuru-Guzik, A. Rubio, and M. A. L. Marques,
- If you use the
**linear-response implementation**you should cite:- Xavier Andrade, Silvana Botti, Miguel Marques and Angel Rubio,
*Time-dependent density functional theory scheme for efficient calculations of dynamic (hyper)polarizabilities*, J. Chem. Phys**126**184106 (2007)

- Xavier Andrade, Silvana Botti, Miguel Marques and Angel Rubio,

- If you use
**GPUs**:- X. Andrade and A. Aspuru-Guzik,
*Real-Space Density Functional Theory on Graphical Processing Units: Computational Approach and Comparison to Gaussian Basis Set Methods*, J. Chem. Theo. Comput. (2013)

- X. Andrade and A. Aspuru-Guzik,
- and if you use
**more efficient Poisson solvers**:- P. García-Risueño, J. Alberdi-Rodriguez, M. J. T. Oliveira, X. Andrade, M. Pippig, J. Muguerza, A. Arruabarrena, A. Rubio,
*A survey of the parallel performance and accuracy of Poisson solvers for electronic structure calculations*, J. Comp. Chem**35**427–444 (2014)

- P. García-Risueño, J. Alberdi-Rodriguez, M. J. T. Oliveira, X. Andrade, M. Pippig, J. Muguerza, A. Arruabarrena, A. Rubio,
- There is also a paper describing the
**propagation methods**used in Octopus:- A. Castro, M.A.L. Marques, and A. Rubio,
*Propagators for the time-dependent Kohn-Sham equations*, J. Chem. Phys**121**3425-3433 (2004) ,

- A. Castro, M.A.L. Marques, and A. Rubio,
- and a paper about Libxc, the library used by octopus for the
**exchange-correlation functionals**,- Miguel A. L. Marques, Micael J. T. Oliveira, and Tobias Burnus,
*Libxc: a library of exchange and correlation functionals for density functional theory*, Comput. Phys. Commun.,**183**2272-2281 (2012) OAI: arXiv:1203.1739

- Miguel A. L. Marques, Micael J. T. Oliveira, and Tobias Burnus,

### General TDDFT references

Finally, some general references on TDDFT, written by some of us:

*Time-dependent density functional theory*, M.A.L. Marques, C. Ullrich, F. Nogueira, A. Rubio, K. Burke, and E.K.U. Gross (Eds.), Lecture Notes in Physics, Vol. 706, Springer, Berlin, (2006), ISBN: 978-3-540-35422-2

- Alberto Castro, M.A.L. Marques, Julio A. Alonso, and Angel Rubio,
*Optical properties of nanostructures from time-dependent density functional theory*, J. Comp. Theoret. Nanoscience**1**231-255 (2004)

- M.A.L. Marques and E.K.U. Gross,
*Time-dependent density functional theory*, Annu. Rev. Phys. Chem.**55**427-455 (2004)

You can find a more extensive list of publications here.