positron densities

Asier Zubiaga asier.... at gmail.com
Wed Feb 3 22:58:41 CET 2016


Hi, 

I am using cp2k to obtain optimized structures and electron densities for 
another code which calculates the positron distribution inside my system. I 
am finding quite inefficient this approach and I would prefer to calculate 
the positron density using the same program. Typical systems to be studied 
are crystalline solids like metals and semiconductors or porous materials 
like zeolites.

Does anybody know if it is possible to include the calculation of a 
positron (with the ions and the electron density frozen) inside cp2k? In 
case it is not, I would try to write it myself. Is that allowed? 

Btw, I would thank any suggestion about where to start from. 

Cheers, 

Asier 
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