I want to apply a field to a cluster by VASP, how can I provide a suitable INCAR for this? And if this calculation needs other point, please advise me.
For a static electric field, you can take a look at EFIELD and related flags on the VASP wiki : https://www.vasp.at/wiki/index.php/EFIELD. Be careful about the fact that VASP is a periodic code, and this leads to several issues with charged cells depending on the system geometry, that are explained in detail on the VASP link.
Magnetic field are associated with vector potentials and as such break the scalar potential hypothesis of the Hohenberg and Kohn theorems, and therefore you can't use them directly within a normal DFT calculation which is why you can't impose a magnetic field within VASP. You need an alternative formulation of DFT such as current DFT (CDFT) where you add the (paramgnetic) current density to the electronic density as a variable of the Energy functionnal, or magnetic DFT (BDFT) where you add the magnetic field instead of the current. Sadly, I can't think of any popular code where this is directly implemented.
Magnetic force is not Conservative Force. Thus, it cannot be describe by Schrödinger equation. It requires a modification of the Hamitonian. GQCP(y) can be used to simulate the electronic properties in magnetic field.
https://gqcg.github.io/GQCP/landing-page.html
- Badges
- Science topic
- Similar topics
- Instrumentation Engineering
- Instruments