| Re: Is it possible to control orbital occupancy? ( No.1 )|
- Date: 2018/02/23 18:50
- Name: T. Ozaki
I guess that you might be considering a method such as
P. H. Dederichs, S. Blugel, R. Zeller, and H. Akai,
Phys. Rev. Lett. 53, 2512 (1984).
The current OpenMX doesn't have the functionality, while
it looks an interesting direction.
To implement the method, a new subroutine and a considerable number of existing
subroutines have to been developed and modified, respectively.
There is a code 'Occupation_Number_LDA_U.c' which constraints direction and
magnitude of local spin, where constraints are applied for the density matrix
elements, similar to the idea in the paper above. To get a feeling about how they
are implemented, you can take a look at the code.