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SALMON-TDDFT / SALMON2

SALMON 2.0.0 Development Repository
https://salmon-tddft.jp/
Apache License 2.0
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Added a new variable, dk_shift, to shift the Brillouin zone sampling. #1198

Closed shunsuke-sato closed 2 months ago

shunsuke-sato commented 2 months ago

Here, I added a new input variable, dk_shift(3), so as to control the shift of the Brillouin zone sampling. Currently, SALMON employs Monkhorst-Pack sampling for the Brillouin zone sampling. The intorduced parameters, dk_shift(3), add the shift to the Mohkhorst-pack sampling, and the amont of the shift is given by dk_shift(:)/num_kgrid(:) in the reduced coordinate of the first Brillouin zone.

The shift can be used to reduce a spurious excitation contribution (zero frequency contribution) to the optical spectra.

jenkins-diana commented 2 months ago

Can one of the admins verify this patch?