Questions tagged [kohn-sham]

Questions related to the Kohn-Sham approach to DFT.

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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 ...
Pranav kumar's user avatar
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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 ...
cistrans's user avatar
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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) ...
Kanghun Kim's user avatar