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[Licence| Download | New Version Template] adqx_v1_0.tar.gz(935 Kbytes) | ||
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Manuscript Title: octopus: a first-principles tool for excited electron-ion dynamics. | ||

Authors: M.A.L. Marques, A. Castro, G.F. Bertsch, A. Rubio | ||

Program title: octopus | ||

Catalogue identifier: ADQX_v1_0Distribution format: tar.gz | ||

Journal reference: Comput. Phys. Commun. 151(2003)60 | ||

Programming language: Fortran, C, bison, sh. | ||

Computer: IBM SP3. | ||

Operating system: GNU/Linux, AIX, Tru64 Unix, Irix. | ||

RAM: 50M words | ||

Word size: 32 | ||

Keywords: Electronic structure, Linear response, Non-linear response, Non-adiabatic dynamics, Density-functional theory, Time-dependent density-functional theory, Local-density approximation, Generalized-gradient approximation, Real-space methods, Solid state physics, Band structure, Other. | ||

Classification: 7.3, 7.7. | ||

Nature of problem:Interaction of quantum finite systems with classical electromagnetic fields. The electronic degrees of freedom are described within the Kohn-Sham form of the time-dependent density functional theory, while nuclei are treated as classical point particles. | ||

Solution method:The electronic wave-functions are discretized in real space using an uniform mesh, and are propagated in real time using nearly unitary propagation schemes. Pseudopotentials are normally used to describe the electron-ion interaction, although model interactions can also be employed. The electromagnetic fields are treated classically either in the length or in the velocity gauge. | ||

Restrictions:The present version only handles finite systems and classical nuclei. In the near future the code will handle periodic structures. | ||

Unusual features:The program can be run in either one or three dimensions (we plan to support two dimensions and several categories of periodical systems in future versions). octopus makes use of a very sophisticated, but user-friendly input system. | ||

Additional comments:Libraries required:
- BLAS (http://www.netlib.org/blas/),
- LAPACK (http://www.netlib.org/lapack/),
- FFTW (http://www.fftw.org/),
- GSL (http://www.gnu.org/software/gsl/),
- MPI (http://www-unix.mcs.anl.gov/mpi/).
The code was parallelized with MPI. | ||

Running time:For the benzene example (section 7.1), the ground-state calculation took around 15 minutes (in a single processor), while each of the time-evolutions took around 2 days (using 8 processors). These numbers refer to an IBM SP3. |

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