Re: Possible bug when extended_kernel is turned on for finite Q calculation

[Zhenglu Li]

Dear Yunfei,

In BerkeleyGW implementation, extended kernel only works with Q = 0.  On the other hand, non-zero finite momentum Q only works with TDA.  The two features are not compatible.  The four conduction bands finite-Q falls into the incompatible regime.

Best,

Zhenglu

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From: 白云飞 <baiyun...@gmail.com>
Sent: Monday, December 16, 2024 7:31 PM
To: BerkeleyGW Help <he...@berkeleygw.org>
Subject: Possible bug when extended_kernel is turned on for finite Q calculation

 

I am doing a calculation with both  extended_kernel and exciton_Q_shift turned on.   I inspected some  indications that BerkeleyGW  may not did it correctly. When comparing besmat. h5 generated for Q=0 and |Q1| > 0 , I found when the four band

I am doing a calculation with both  extended_kernel and exciton_Q_shift turned on.  I inspected some  indications that BerkeleyGW  may not did it correctly.

When comparing besmat.h5 generated for Q=0 and |Q1| > 0 , I found when the four band indices are all conduction bands. The head matrix ,wing matrix and body matrix elements of Q=0 calculation are exactly the same as those of a Q=Q1 calculation. Otherwise, those matrix are different as expected.

I wonder , if BerkeleyGW correctly treat extended kernel with finite Q, especially the extended kernel involves  four conduction bands state

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