Questions tagged [hubbard-model]
For questions about (or related to) the Hubbard model.
8
questions
8
votes
1answer
72 views
In which conditions can the self-consistent Hubbard U value calculated using Quantum Espresso be used for other VASP calculations?
I have seen that some articles calculate Hubbard $U$ value self-consistently using Quantum Espresso code. Then, they use it in VASP calculations. My question is: In which conditions can this value be ...
4
votes
1answer
48 views
How to run hp.x command in Quantum ESPRESSO 6.8?
How to run hp.x command in QuantumEspresso v6.8? It is saying command not found.
After doing ...
4
votes
1answer
58 views
Hubbard model SU(2) symmetry: manifest invariance
Could someone explain, is it possible to make Hubbard Hamiltonian manifestly SU(2) invariant? I know about the interaction term, but how would kinetic (hopping effect) term have to look like?
Here I'm ...
5
votes
0answers
291 views
How to use hp.x in Quantum ESPRESSO to calculate Hubbard parameter [closed]
I want to work with GGA +U on Quantum espresso to calculate the electronic properties of Ni Co co-doped ZnO system, but I can't figure out how to use the hp.x program for my system to calculate the ...
6
votes
1answer
151 views
How to calculate the potential in Hubbard-U correction and when to apply it?
I have seen that in certain cases Hubbard-U correction is relevant yet I have seen a number of papers that have not used it. So, I want to know if there is any theoretical basis for finding this ...
16
votes
1answer
264 views
The Hund's J - Why can this be quantified?
I was reading on the implementation of Hubbard 'U' in Density Functional Theory. The Hubbard 'U' can be thought of as a parameter that accounts for the on-site electron-electron interactions in ...
21
votes
1answer
105 views
Database or repository with values for the Hubbard potential U?
The Materials Project and other materials databases have a nice periodic table on their home page that allows you to search for compounds. For some materials, they give an empirical $U$ value used to ...
23
votes
3answers
932 views
What is the appropriate way of determining a value for the Hubbard-like potential U for LDA+U / GGA+U calculations?
It is known that neither LDA or GGA correctly account for the strong on-site Coulomb interaction of localized electrons[1]. A cost-effective way of correcting this is by using a Hubbard-like term $U$. ...