[gpaw-users] electron coupling matrix / MLWF Hamiltonian

Jens Jørgen Mortensen jensj at fysik.dtu.dk
Thu Feb 23 13:16:44 CET 2017


On 02/13/2017 03:20 PM, Maxim Skripnik via gpaw-users wrote:
> Hello gpaw users and developers,
>
> is it possible to calculate the electron coupling matrix with GPAW 
> without modifying the source code? Here is what I mean exactly:
>
> Let ε be the electronic coupling matrix with
>
> ε_mn = ∫ ψ*(x)_m H(x) ψ(x)_n dx
>
> ψ(x) are the electronic states
> H(x) = -ħΔ/2m + V(x) is the crystal hamiltonian with the effective 
> potential V(x)
>
> m=n: on-site energies
> m!=n: electron transfer integrals
>
> Here, the wave functions are represented in direct space. In 
> principle, I could use MLWF. This is possible with ASE. Then, I would 
> also need the Hamiltonian in the MLWF representation.
>
> So the more precise question is: Is it possible to get the Hamiltonian 
> in the MLWF representation along with the MLWF? If yes, how? If not, 
> can the code be modified with little effort?

Maybe you can use:

https://wiki.fysik.dtu.dk/ase/ase/dft/wannier.html#ase.dft.wannier.Wannier.get_hamiltonian

Jens Jørgen

> Many thanks!
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