votca / ctp

charge transport module
https://gitlab.mpcdf.mpg.de/votca/votca
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mobility evaluation update for fields not parallel to axes #135

Closed jimbach closed 4 years ago

jimbach commented 4 years ago

the projection of velocity onto the external field to calculate mobilities has been implemented for fields not parallel to the kartesian coordinate axes

the mobility is defined as the projection of the average velocity < v > onto the normal vector of the field e_ext, divided by the absolute external field | F_ext|.

mu = < v > * e_ext / | F_ext|

, where * abbreviates the scalar product.

The normal vector of the external field is:

e_ext = F_ext / | F_ext|

yielding the expression for the mobility:

mu = = < v > * F_ext / | F_ext|^2

where | F_ext| = ( F_x^2 + F_y^2 + F_z^2 )^(1/2)

Greetings, Jim & Tobias

junghans commented 4 years ago

ping @crionez