Octopus – A cool open source TDDFT code

OctopusI just found out about Octopus, a quantum mechanics package that does time-dependent density functional theory (TDDFT) calculations using pseudopotential approximations.

It works in parallel using MPI and OpenMP and scales to tens of thousands of processors. It also has support for graphical processing units (GPUs) through OpenCL.

The Octopus code can be browsed freely, and it has been released under the GPL.

Particularly cool is the ability to use the time dependent electron localization function (TDELF) to look at orbitals dynamically during a chemical reaction.

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One Response to Octopus – A cool open source TDDFT code

  1. Pretty neat, indeed!

    Now, the example they have on their website (acetylene combustion) is visualized with Flash… did you check or ask if they also support Jmol animations with JVXL?

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