How to obtain the Quasiparticle wave functions with yambo ?

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Luo Yan
Posts: 31
Joined: Fri Jun 18, 2021 10:10 am
Location: Chengdu

How to obtain the Quasiparticle wave functions with yambo ?

Post by Luo Yan » Sat May 21, 2022 10:22 am

Dear all;
Thanks for your attentions. Could you give me some guidances to plot the quasiparticle wave functions (excited electron and hole wave functions) with yambo? The same works have done in PHYS. REV. LETT. 125, 255301 (2020) with BerkeleyGW code. Its caption is "Quasiparticle wave functions of the two split valence bands at K, and the corresponding schematicrepresentation of a double-well symmetric and antisymmetric wave functions." Some depicts are "Figure 1(a) shows the quasiparticle band structure of the trilayer system. Notably, the valence K valley is split into upper and lower bands. The upper (with energy Eh+) orresponds to the z-symmetric hole state ψh-, which includes significant hole distribution on the MoSe2l ayer. The lower (with energy Eh-) corresponds to the z-antisymmetric hole state ψh- , where these contributions are absent [Fig. 1(b)]. " The layer is a aWSe2/MoSe2/WSe2 trilayer stack.
Thank you for your discusstions !!!
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Luo Yan
Institute of Fundamental and Frontier Sciences, University of Electronic Science and Technology of China

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Daniele Varsano
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Re: How to obtain the Quasiparticle wave functions with yambo ?

Post by Daniele Varsano » Mon May 23, 2022 7:45 am

Dear Luo,

if I well understood, in the figure you mention the Kohn-Sham wavefunctions of valence and conduction bands at K are plotted.
They are called QP wavefunctions because their energies are corrected with GW corrections, anyway, the QP wavefunctions are approximated with the KS wfs, which is usually a good approximation.

In order to plot them in Yambo you can either use the ypp executable (ypp -s w) or the quantum espresso postprocessing.

Best,
Daniele
Dr. Daniele Varsano
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/

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