[gpaw-users] Orbital-Free DFT implementation with GPAW

[Olga Lopez-Acevedo]

Hi all,

We have recently finished and Orbital-Free DFT implementation in GPAW. 
The code is in the branch tf and there are two tests you can use as 
scripts if you want to give a try to play with it. The tests are 
tf_mode.py and tf_mode_pbc.py.

With the implementation the linear scaling promised by orbital-free 
method is obtained. The good news are that the code has good convergence 
and that with it all-electron values are available.

The modifications are used by setting the parameter tf_mode to True in 
the GPAW calculator. The calculator uses then another occupation class 
called TFoccupations. It is defined inside occupations.py. All the tests 
have passed so far, so hopefully we can merge to trunk at some point in 
near future.

Please see this preprint for more details:
http://arxiv.org/abs/1408.4701

Best regards,

Olga