Yambo for 2D van der Waals Heterostrucutre

[Longjun Xiang]

Dear developers:

Now I have a 2D van der Waals heterostructure with 21 atoms. In this system, spin-orbit coupling plays an important role. I want to investigate its optical properties with Yambo with the inclusion of spin-orbit coupling. Are there any requirements about the computational resource? Or are there any confinements?

[Daniele Varsano]

Dear Longjun Xiang,
Yambo can handle non-collinear magnetism, it is enough to perform ground-state calculations including spin-orbit coupling. Yambo then will recognize the spinorial nature of the wave function and GW and BSE equation will be solved taking them into account. Because of that calculations will be heavier with respect spin unpolarized systems but 21 atoms are completely feasible.

Best,
Daniele

[haseebphysics1]

Dear Developers,
I have some questions regarding the development part of the code. I would be pleased if someone can shed some light on these.

1: For 2D heterostructures, normally we use vdw-DF functionals. So, are these functionals are supported by Yambo?

2: From where I can see what are the new features in the latest release of Yambo v5.0?

3: How one can deal with strongly correlated electrons in "d" or even "p" subshells using Yambo? since Hubbard was not incorporated in the last release I was using, so what else can be done if we want to use Yambo for these systems?

Regards,
Haseeb.

[Daniele Varsano]

Dear Haseeb,

1: For 2D heterostructures, normally we use vdw-DF functionals. So, are these functionals are supported by Yambo?

No, they are not supported. Note that vdw functionals are essential for obtaining meaningful structures, and less relevant for the electronic structure.

2: From where I can see what are the new features in the latest release of Yambo v5.0?

Be a bit patient, release notes will come soon.

3: How one can deal with strongly correlated electrons in "d" or even "p" subshells using Yambo? since Hubbard was not incorporated in the last release I was using, so what else can be done if we want to use Yambo for these systems?

At the moment GW@DFT+U is not yet supported.

Best,
Daniele