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17 votes
Accepted

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 ...
Andrew Rosen's user avatar
  • 7,391
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'...
epalos's user avatar
  • 4,869
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 ...
Kevin J. May's user avatar
  • 3,161
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 ...
Phil Hasnip's user avatar
  • 7,907
8 votes
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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). ...
Tristan Maxson's user avatar
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 ...
Anyon's user avatar
  • 4,741
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 ...
Eric Taw's user avatar
  • 106
7 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/
Kevin J. May's user avatar
  • 3,161
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-...
Tristan Maxson's user avatar
7 votes
Accepted

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 ...
Gianluca's user avatar
  • 356
6 votes

How to choose the best U value for studying the electronic properties?

U values are in general non-transferable the U-value found in the literature will not give you the same band gap in general unless you know the exact structure, pseudopotentials, DFT code and their ...
Abdul Muhaymin -Free Palestine's user avatar
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.
Chi Kou's user avatar
  • 5,833
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 ...
Tristan Maxson's user avatar
5 votes
Accepted

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 ...
Kevin J. May's user avatar
  • 3,161
5 votes
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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 ...
Kevin J. May's user avatar
  • 3,161
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, ...
Xivi76's user avatar
  • 2,392
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 ...
Phil Hasnip's user avatar
  • 7,907
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 ...
Jack's user avatar
  • 15.2k
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 ...
Xivi76's user avatar
  • 2,392
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{...
Pranav kumar's user avatar
  • 4,243
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 ...
Jack's user avatar
  • 15.2k
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 ...
Tristan Maxson's user avatar
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 ...
sAimen94's user avatar
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 ...
Jaafar Mehrez's user avatar
2 votes

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 ...
M06-2x's user avatar
  • 906
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