Speaker
Paul Niklas Ruth
(Institute of Inorganic Chemistry, University of Göttingen )
Description
Previous Hirshfeld Atom Refinement approaches have used non-periodic calculations in order to obtain atomic form factors. We have implemented HAR on the basis of periodic PAW calculations and want to present details and results of this new approach.
Primary author
Paul Niklas Ruth
(Institute of Inorganic Chemistry, University of Göttingen )
Co-authors
Prof.
Dietmar Stalke
(Institute of Inorganic Chemistry, University of Göttingen )
Dr
Regine Herbst-Irmer
(Institute of Inorganic Chemistry, University of Göttingen)
