[Wannier] Constructing Parity Operator

[Aleksander Bach Lorentzen]

Hi,

So if we have a material with z-parity, like monolayer MoS2, one should have the eigenstates of the Hamiltonian should also be eigenstates of the z-parity operator with eigenvalues +/- 1. For MoS2 and other TMDC's where one can use p and d-orbitals, it is fairly easy to find a unitary transformation which makes the tight-binding Hamiltonian decouple into two seperate parity blocks, but for other materials, it seems harder. What i was wondering was if it is possible to construct the matrix elements of the Parity operator in the Wannier basis, so that one could just find the parity of a state by multiplying it onto the eigenstates? Im using it for BSE-calculations where the BSE-Hamiltonian also (approximately) decouples into blocks of different parity states.


Best regards

Aleksander Bach Lorentzen, Aalborg Uni

________________________________
Fra: Mostofi, Arash <a.mostofi at imperial.ac.uk>
Sendt: 6. maj 2020 01:07:09
Til: Aleksander Bach Lorentzen
Cc: wannier at lists.quantum-espresso.org
Emne: Re: [Wannier] Constructing Parity Operator

Dear Aleksander
I’m not entirely sure what you mean - please could you be more specific and maybe someone on the forum might be able to answer?
Best wishes,
Arash

—
Professor Arash Mostofi — www.mostofigroup.org<http://www.mostofigroup.org>
Director, Thomas Young Centre @Imperial
Imperial College London

On 20 Mar 2020, at 09:32, Aleksander Bach Lorentzen <aloren15 at student.aau.dk<mailto:aloren15 at student.aau.dk>> wrote:

Hello,
Is there a way to construct the z-inversion operator (z-parity-operator) from the output of wannier90?

Best regards
Aleksander Bach Lorentzen, Aalborg university
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