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<p>Hi, </p>
<p>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.
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<p>Best regards</p>
<p>Aleksander Bach Lorentzen, Aalborg Uni</p>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>Fra:</b> Mostofi, Arash <a.mostofi@imperial.ac.uk><br>
<b>Sendt:</b> 6. maj 2020 01:07:09<br>
<b>Til:</b> Aleksander Bach Lorentzen<br>
<b>Cc:</b> wannier@lists.quantum-espresso.org<br>
<b>Emne:</b> Re: [Wannier] Constructing Parity Operator</font>
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<div>Dear Aleksander
<div class="">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?</div>
<div class="">Best wishes,</div>
<div class="">Arash</div>
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<div class="">—</div>
<div class="">Professor Arash Mostofi — <a href="http://www.mostofigroup.org" class="">
www.mostofigroup.org</a></div>
<div class="">Director, Thomas Young Centre @Imperial</div>
<div class="">Imperial College London</div>
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<blockquote type="cite" class="">
<div class="">On 20 Mar 2020, at 09:32, Aleksander Bach Lorentzen <<a href="mailto:aloren15@student.aau.dk" class="">aloren15@student.aau.dk</a>> wrote:</div>
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<div style="margin-top: 0px; margin-bottom: 0px;" class="">Hello,</div>
<div style="margin-top: 0px; margin-bottom: 0px;" class="">Is there a way to construct the z-inversion operator (z-parity-operator) from the output of wannier90?</div>
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<div style="margin-top: 0px; margin-bottom: 0px;" class="">Best regards</div>
<div style="margin-top: 0px; margin-bottom: 0px;" class="">Aleksander Bach Lorentzen, Aalborg university</div>
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<span style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; float: none; display: inline !important;" class="">_______________________________________________</span><br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;" class="">
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