17
votes
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Database or repository with values for the Hubbard potential U?
Unfortunately, I don't believe such a resource exists. One should keep in mind that it's not just a matter of a single U value for every metal, of course. The "best" empirical U value will depend on ...
- 7,281
15
votes
Are there any good books to learn how to use DFT+U?
I recommend this as a go-to source now. We have discussed DFT+U quite a bit on this very site: GO.
Most modern books that cover DFT now cover DFT+U as well, as I believe to be the case in David Singh'...
- 4,719
10
votes
Hubbard U correction for Copper
Just to add to Anyon's answer:
Since there may be practical considerations for using DFT+$U$ in a database like the Materials Project (i.e. a value you're confident will give you generally correct ...
- 3,081
10
votes
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Do the U values affect structure optimization with the DFT+U simulation to optimize crystal structure?
This isn't possible to answer with any certainty without trying it. Strictly speaking, if you need a Hubbard U to correct for the spurious self-interaction, then you need it to model the material ...
- 6,637
8
votes
Accepted
In which conditions can the self-consistent Hubbard U value calculated using Quantum Espresso be used for other VASP calculations?
I have looked into this a bit, I think in general it is ill-advised to mix codes like this unless it is needed, but VASP does not support self-consistent hubbard U (no perturbations at non-zero U). ...
- 10.8k
7
votes
Accepted
How to perform linear response theory calculation of U Hubbard parameter in VASP?
This page is a really good resource for doing linear response in VASP.
The general idea is you do a ground state calculation, apply linear response non-self-consistently, then apply it self-...
- 10.8k
7
votes
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How to calculate formation energy using DFT+U?
In the paper mentioned in the question, the $+U$-correction is applied to the semi-core $4d$ states of indium to increase the band gap of In2O3, which is underestimated by DFT. The band gap is ...
- 346
7
votes
Hubbard U correction for Copper
I can't speak as to how the Materials Project selects what information to display, but it's clear that the Hubbard $U$ (or rather the correlations/interactions it attempts to capture) generally is ...
- 4,711
7
votes
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Charge density convergence within VASP using spin polarized DFT+U
Judging by your initial energies, it looks like you're starting a calculation from scratch. I've had good luck so far converging spin-polarized calculations by first doing a non-spin-polarized ...
- 106
6
votes
Accepted
DFT+U Values from Reference Formation Energies
I can't help with the textbook, but the NIST-JANAF Thermochemical Tables are available here:
https://janaf.nist.gov/
- 3,081
6
votes
How to calculate formation energy using DFT+U?
As far as my knowledge, they must be calculated using DFT+U. When you calculate the energy of $\ce{In}$ in its bulk state using DFT, it won't lead to the same value using DFT+U.
- 5,683
5
votes
How to calculate formation energy using DFT+U?
To calculate formation energies from DFT+U, you must use a self consistent set of parameters. This is easy to visualize since you can imagine the reaction of InODFT -> InODFT+U, which will end up ...
- 10.8k
5
votes
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Determine DFT+U values by linear response
The $U$ in this case is actually a matrix, since on Prof. Kulik's page that you linked, she is explaining multi-site $U$ calculations. The perturbation of a single site may also affect the response at ...
- 3,081
5
votes
Accepted
Apply DFT+U to Oxygen/Nitrogen p Orbitals
I've done some work with applying U to oxygen p states. I've seen some vague arguments against it, which usually amount to "they're not as localized as d states", which of course can be true ...
- 3,081
5
votes
How to determine the value of the difference (U-J) in "Dudarev's approach" for GGA+U calculation using the VASP?
Your question isn't quite clear. The Hubbard U/J strictly speaking, depends on a lot of factors - the Hubbard manifold, lattice parameters etc. The values are typically non-transferrable. For example, ...
- 2,342
4
votes
Query related to GGA+U calculation in SIESTA
I'm not entirely sure why you're asking the question, but I'm going to assume that geometry optimisation with a GGA is straightforward, and it's the Hubbard U which you're concerned about - perhaps ...
- 6,637
3
votes
Accepted
How to determine the value of the difference (U-J) in "Dudarev's approach" for GGA+U calculation using the VASP?
In short, the $U$ values can be calculated with fully $\textit{ab}$ $\textit{initio}$ constrained random phase approximation (cRPA method).
About the theory of the constrained random phase ...
- 14.9k
3
votes
Apply DFT+U to Oxygen/Nitrogen p Orbitals
I would like to take a poke at this even though my answer might not be completely satisfactory.
The '+U' correction to DFT methods is typically useful for systems with highly localized orbitals - For ...
- 2,342
3
votes
Accepted
How To calculate formation energy of Ni doped ZnO system in Quantum ESPRESSO?
Based on reference paper given above, the reference system of interest here is $\ce{Zn_{22}M_{2}O_{24}}$.
As two $\ce{Zn}$ atoms were substituted by transition metal ($M=\ce{V}, \ce{Cr}, \ce{Mn}, \ce{...
- 3,921
2
votes
Will there be a difference between GGA and GGA+$U$ for material with Sc element involved?
Will there be a difference between GGA and GGA+𝑈 for material with Sc element involved?
The answer is YES as @Andrew Rosen said.
I haven't yet performed the GGA+𝑈 calculation due to the absence of ...
- 14.9k
2
votes
How to determine the value of the difference (U-J) in "Dudarev's approach" for GGA+U calculation using the VASP?
I will present yet another approach. You know what properties you care about, all you need is to somehow calculate your system without a U value in a correct way. For example, you may be able to do ...
- 10.8k
2
votes
Phonon Dispersion of SrTiO3, EuTiO3 using Quantum Espresso (DFT-U)
Follow up: Using a fixed occupation it was possible to get the dielectric constant since then QE won't treat the system as a metal anymore. Since STO is not stable at 0K, ph.x only showed imaginary ...
- 51
2
votes
How to set the LMAXMIX tag in VASP for the material BaLaMn2O6?
DFT+U is an advanced computational method developed specifically to enhance the accuracy of describing systems containing strongly correlated d or f electrons. These systems, such as antiferromagnetic ...
- 883
1
vote
could meta-GGA-r2scan descript d electron localization and polaron the same as Hybrid functional?
If I do understand correctly your question, you ask if an exchange correlation functional (r2scan or another functionals in the future) can describe correctly strongly correlated systems.
The answer ...
- 896
1
vote
How to plot downfolded bands from DFT bands?
It has been suggested by Leopold Talirz that a great answer is here.
If anyone wants to write a more detailed answer, please do so and I will delete this Community Wiki answer.
Only top scored, non community-wiki answers of a minimum length are eligible