Inverting A Density

Here we present all the availiable methods in n2v. The following methods focus on the inverse Kohn-Sham problem. That is, for a given target density – and for some cases the orbitals and energies – find the exchange-correlation potential that generates that density.

Click on each of the individual methods to find more about them.

Inversion Methods:

• Direct
• ZMP
• Wu Yang
• Ou and Carter
• PDE Constrained Optimization
• Modified Ryabinkin-Kohut-Staroverov