Questions tagged [dft-u]
Questions related to DFT+U, where U is an extra term involving the Hubbard potential.
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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. ...
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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 ...
- 10.8k
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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 ...
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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 ...
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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 ...
