Octopus 2.0

From OctopusWiki
Revision as of 14:21, 14 October 2005 by Xavier (talk | contribs)
Jump to navigation Jump to search

This is a list with the new features implemented that are currently implemented (or being implemented) in octopus, and that will be present in the 2.0 release.

  • Curvlinear coordinates: This is one of the main novelties. A general framework is implemented, and several different curvlinear systems are implemented. At this moment only the coordinate transformation of François Gigy is working well. The efficiency gained from using curvlinear coordinates can be as large as a factor of 2 or 3 in computational time. However, note that this method is not well suited if you want to move the ions.
  • Paralellization in domains: You will be able to run octopus in parallel in domains. This means that not only the real time is reduced, but also the memory is shared among the different nodes. Also some parts of the code will have a mixed parallelization. For example, the time-dependent propation will be parallle both in domains and in states. This was basically the work of Florian Lorenzen and Heiko Appel.
  • Static response properties: For now we have implemented the static polarizability, and we are working on the hyperpolarizabilities. These are obtained by solving a Sternheimer equation. We have also planned the computation of vibracional properties. The main intervenients are Xavier Andrade and Hyllios.
  • A larger selection of exchange-correlation functionals. This came with the development of the NANOQUANTA xc library. We have by now all LDAs and some GGAs. This library is also used by the newest version of ABINIT. We expect that the number of xc functionals available will increase rapidly.
  • A multigrid solver for the Poisson equation. Implemented by Xavier Andrade. (Note: not working with curvlinear coordinates)
  • Periodic Systems. Finally, the ground state seems to work at least for cubic systems. There is still some work remaining in order to run a time-dependent simulation. Implemented by Carlo Rozzi and Heiko Appel.
  • Spinors and Spin Orbit. Yes, spin-orbit works but only with HGH pseudopotentials. The calculations are quite heavy, though ;). Brought to you by Alberto Castro and Micael Oliveira.
  • Multi Subsystem Mode. Like ABINIT, now you can perform multiple runs with only one input file. Implemented by Heiko Appel.