Theory Department
Max Planck Institute of Microstructure Physics
1997    
1998    
1999    
2000    
2001    
2002    
2003    
2004    
2005    
2006    
2007    
2008    
2009    
2010    
2011    
2012    
2013    
2014    
2015    
2016    
2017    
2018    
2019    
2020    
2021    
Callow, Timothy J., Lathiotakis, Nektarios, Gidopoulos, Nikitas I.

Density-inversion method for the Kohn-Sham potential: Role of the screening density
Journal of Chemical Physics 152, (16),pp 164114/1-9 (2020)
We present a method to invert a given density and find the Kohn-Sham (KS) potential in Density Functional Theory (DFT) that shares the density. Our method employs the concept of screening density, which is naturally constrained by the inversion procedure and thus ensures that the density being inverted leads to a smooth KS potential with correct asymptotic behavior. We demonstrate the applicability of our method by inverting both local and non-local (Hartree-Fock and coupled cluster) densities; we also show how the method can be used to mitigate the effects of self-interactions in common DFT potentials with appropriate constraints on the screening density.