As we have been doing relaxation of lattice parameter as a function of the energy. I want to know the mathematical expression for this also the theoretical background related to this method.
Thank you in advance
For studying the bulk supercell, after creating some vacuum in it I have confusion in relaxation.
I guess I can do relaxation either by using NSW = 0 and ISIF tag 2 or three. The second option that I am thinking of is NSW= let's say 100, ISIF= not sure what can I take.
The third option is first t...
In Ran Cheng's review of the quantum geometric tensor, eq. (11) gives the tensor as:
$$
Q_{\mu\nu}=\sum_{n\neq 0}\frac{\langle\phi_0|\partial_\mu H|\phi_n\rangle\langle\phi_n|\partial_\nu H|\phi_0\rangle}{(E_0-E_n)^2}.
$$
Per eq. (6), we see that the quantum metric may be defined as:
$$
g_{\mu\nu...
As we have been doing relaxation of lattice parameter as a function of the energy. I want to know the mathematical expression for this also the theoretical background related to this method.
Thank you in advance
