finite temperature absorption spectrum for hBN
Posted: Sun May 29, 2022 4:57 pm
When I'm calculating h-BN absorption spectrum at room temperature. I find that I can't consider el-ph coupling and el-hole coupling at the same time.
I notice that there is a commented parameter:
and I think that if I uncomment this parameter I can calculate the electron-hole attraction and electron-phonon coupling at the same time. But depending the
result in the attachment (the png file), I find that the first absorption peak for G0W0+BSE calculation (black line) appears at 3.6 eV or so. But the first 0K absorption peak
(red line) appears at 5.6 eV or so. I've include the G0W0 correction in terms of a 2.0 eV scissor operator. If the el-hole coupling is correctly included, the 0K absorption should have similar peak energy as the G0W0+BSE result since the epc correction is just perturbative and can't contribute such big discrepancy. Is the el-hole coupling really well-behaved in coupling mode BSE calculation?
Thanks
I notice that there is a commented parameter:
Code: Select all
#WehCpl # [BSK] eh interaction included also in coupling
result in the attachment (the png file), I find that the first absorption peak for G0W0+BSE calculation (black line) appears at 3.6 eV or so. But the first 0K absorption peak
(red line) appears at 5.6 eV or so. I've include the G0W0 correction in terms of a 2.0 eV scissor operator. If the el-hole coupling is correctly included, the 0K absorption should have similar peak energy as the G0W0+BSE result since the epc correction is just perturbative and can't contribute such big discrepancy. Is the el-hole coupling really well-behaved in coupling mode BSE calculation?
Thanks