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fstein93
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Sep 20, 2025
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Impressive work, especially with the analytical 3rd derivatives (even without mGGAs)!
I have found a few typos. It would be great if you could fix them.
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The linear-response TDDFT module was extended to spin-flip excitations. This extension is
capable to make collinear and noncollinear SF-TDDFT calculations. Some key details of the
implementation are:
- The noncollinear kernel used is the Wang & Ziegler kernel with a screening in the
denominator to stabilize it
- The noncollinear kernel derivative is calculated by finite differences
BelizSertcan
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Nov 24, 2025
The linear-response TDDFT module was extended to spin-flip excitations. This extension is
capable to make collinear and noncollinear SF-TDDFT calculations. Some key details of the
implementation are:
- The noncollinear kernel used is the Wang & Ziegler kernel with a screening in the
denominator to stabilize it
- The noncollinear kernel derivative is calculated by finite differences
BelizSertcan
pushed a commit
to BelizSertcan/cp2k
that referenced
this pull request
Feb 5, 2026
The linear-response TDDFT module was extended to spin-flip excitations. This extension is
capable to make collinear and noncollinear SF-TDDFT calculations. Some key details of the
implementation are:
- The noncollinear kernel used is the Wang & Ziegler kernel with a screening in the
denominator to stabilize it
- The noncollinear kernel derivative is calculated by finite differences
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The linear-response TDDFT module was extended to spin-flip excitations. This extension is capable to make collinear and noncollinear SF-TDDFT calculations. Some key details of the implementation are: