Questions tagged [kohn-sham]
Questions related to the Kohn-Sham approach to DFT.
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questions with no upvoted or accepted answers
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Scaling and speed-up of real-space DFT calculations using finite elements approach
I have recently encountered this paper in which the authors have formulated Kohn-Sham equations using the finite elements package deal.II, leading to an open-source software called DFT-FE.
It stated ...
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Does a TD-DFT excitation from a closed-shell determinant only include the alpha electron part?
From an input in ORCA 5.0.3
! PBE 6-31G*
%TDDFT NROOTS
3
END
* xyz 0 1
H 0. 0. 0.
H 0. 0. 0.7414
*
the output includes
...
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Is this method of obtaining only the exact "first excited state" density correct, under select conditions that makes it mathematically non-ambiguous?
(For context, see my other question here; this has been disproven (albeit contestedly), and is not even well-defined in the first place, so I'm going to ask a slightly different (and well-defined) ...
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