QCM-2014-1-0041: New local multipole implementation and visualization for Octopus code


Status: finished project
Starting date 
1 March 2014
Ending date 
7 July 2014

Octopus is TDDFT code that performs electronic quantum calculations based on the use of pseudopotentials in real space. The code is highly parallel (tested in several architectures). This code can output several file format in order to proper visualise high impact images.

USCF Chimera package, provides a high quality images and movies to give a better understanding on biological phenomena.

The effects of local multipoles variation induced by light requires simulation times. Computation of this properties would be fundamental to disentangle between pure electronic coherence and environment-induced coherence. Local multipoles and densities are going to be tested over fragments of the LHCII complex.


Joseba Alberdi Rodriguez
Joaquim Jornet Somoza
Angel Rubio

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