I want to calculate the magnetic field parameters in the twisted bilayer graphene, which approach would be more suitable for the same?
Assuming you are using a decent functional+basis set, DFT is generally the stronger method.
Please be aware that both methods are single-reference which may be a source of trouble when it comes to magnetism.
Both tight-binding models and density functional theory (DFT) calculations can be used to calculate the magnetic parameters of twisted bilayer graphene. However, the choice between the two methods will depend on the specific questions you are trying to answer and the level of accuracy that is required for your research.
Tight-binding models provide a simplified description of the electronic structure and can be useful for understanding certain properties of twisted bilayer graphene, such as the energy spectrum and wave functions. They are computationally less expensive and can be used to obtain quick estimates of the magnetic properties of the system.
On the other hand, DFT calculations can provide more accurate results for the electronic structure and magnetic properties of twisted bilayer graphene. DFT calculations take into account the interactions between all electrons and nuclei in the system and can provide a more complete picture of the electronic structure and magnetic properties of the material. Additionally, DFT calculations can be used to calculate the magnetic properties of twisted bilayer graphene in the presence of external fields and perturbations, which is not possible with tight-binding models.
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