Feature: LR-TDDFT absorption spectrum in velocity gauge #5760
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mohanchen
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Dec 25, 2024
Fisherd99
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Mar 31, 2025
…#5760) * calculate absorption spectrum by velocity matrix * add parameter abs_gauge * refactor transition density matrix in lr_spectrum * refactor oscillator_strength and dipole in lr_spectrum * refactor and add some test functions * fix the bug at ks-lr * contract v(k) with D(k) * fix: recover Nk divided in cal_dm_trans * fix the spectra strength of singlet * update examples * fix after rebase
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Support calculate the absorption spectum in velocity gauge for LR-TDDFT (using the velocity matrix implementd by
TD_currentclass), i.e. the following formula:fix some bugs in previous length-gauge implementation (see the following pdf file for what's fixed and some test results)
LR-TDDFT-absorption-velocity-test.pdf
The discrepancy between length and velocity gauge implementation is also a problem FHI-aims is faced with (https://aims-git.rz-berlin.mpg.de/aims/FHIaims/-/issues/649), we are working on it theoretically. But I think it's time to merge the code in case of more and more conflict resolving , and then I can rebase this and continue working on the analytical gradient of LR-TDDFT...