[salmon-user:00355] (spin-polarized) LDA+U calculation

20 views

Skip to first unread message

unread,

Jun 16, 2025, 10:48:03 AMJun 16

to salmo...@salmon-tddft.jp

Dear SALMON developers and users,

I would like to obtain ground state of magnetic system including transition metals.

In this case, is it possible to perform LDA+U calculations (i.e., including a Hubbard U for the 3d orbitals)?

If not, are there any alternative methods that can appropriately treat the localized 3d orbitals?

Thank you,

Inho Lee

*****************************************

Inho Lee, Ph.D

Theoretical Division, T-4

Los Alamos National Laboratory

Los Alamos, New Mexico 87545

Reply all

Reply to author

Forward

0 new messages