Skip to main content

Questions tagged [dft-u]

Questions related to DFT+U, where U is an extra term involving the Hubbard potential.

7 questions with no upvoted or accepted answers
Filter by
Sorted by
Tagged with
14 votes
0 answers
148 views

Handling multiple self-consistent solutions with DFT+U

It is well-established that within the DFT+U framework, one can achieve several self-consistent solutions with greatly varying energies for the same exact magnetic ordering. In 2010, Meredig et al. ...
Andrew Rosen's user avatar
  • 7,391
6 votes
0 answers
164 views

DFT+U for RPA Ground State

For RPA calculations in VASP, a four step process can be utilized where the first step is to compute the occupied orbitals at either the GGA or hybrid GGA level. I am curious with materials that are ...
Tristan Maxson's user avatar
5 votes
0 answers
80 views

d-d transitions in materials with transition metals in DFT

While reading the literature on the absorption spectra of materials from the MPX3 group (M= Mn,Ni,Co, Fe; layered antiferromagnets) I come across expressions such as d-d transitions, which are visible ...
M_Fisher's user avatar
  • 631
4 votes
0 answers
79 views

DFT+U: localizing electrons on combination of atomic orbitals

TLDR: DFT+U is a cheap scheme to help localize electrons on atomic orbitals by penalizing fractional occupancies of such orbitals. However, when one tries to localize an electron/hole on an atomic ...
Barbaud Julien's user avatar
3 votes
0 answers
99 views

How do we find the starting_ns_eigenvalue for QE calculations?

When performing DFT+U calculation, the ground state might get stuck in a local minimum. In such cases we need to provide starting_ns_eigenvalue to help the ...
Prasad's user avatar
  • 101
3 votes
0 answers
244 views

Noncollinear band structure calculation with VASP

I am trying to do a band structure calculation of a noncollinear magnetic system. I am getting results that are nowhere close to what I'm expecting. I need help checking if I am following the right ...
Nani Janelidze's user avatar
2 votes
0 answers
60 views

Temperature effect on electronic properties

I'm particularly interested in studying how temperature affects electronic properties. However, I've been working with Quantum Espresso and its DFT + U functionality, and I'm struggling to understand ...
Prasad's user avatar
  • 101