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Topic Title: Octopus
Topic Summary: Rubio group, Universidad del Pais Vasco. Free time dependent DFT code for electron-ion dynamics in small molecules
Created On: 2/7/2007 8:51 PM

 2/7/2007 8:51 PM

Cathy Rohrer

Posts: 584
Joined: 2/6/2007

This is a time dependent density functional theory code geared toward simulating electron-ion dynamics in small molecules. A free software, it addresses optical properties.

Citation: "OctopusWiki." Rubio group, Universidad del Pais Vasco. Last updated February 19, 2008.

Reference Article: Castro, A., 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).

Sample Publications:
E. Rasanen, A. Castro, J. Werschnik, A. Rubio and E. K. U. Gross, "Optimal laser control of double quantum dots", Phys. Rev. B, 77, 085324 (2008).

Laura Koponen, Lasse Tunturivuori, Martti J. Puska, and Risto M. Nieminen, "Photoabsorption spectra of boron nitride fullerenelike structures", J. Chem. Phys., 126, 214306 (2007).

J.I. Martinez, M. Isla and J. A. Alonso, "Theoretical study of molecular hydrogen clusters. Growth models and magic numbers", Eur. Phys. J. D, 43, 61-64 (2007) .

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