[Wien] Constrained DFT for excited state calculations

Yundi Quan yquan at ucdavis.edu
Wed Jun 14 17:12:56 CEST 2023


As far as I know, it is not possible.

On Wednesday, June 14, 2023, Seyed Javad Hashemifar <hashemifar at iut.ac.ir>
wrote:

> Dear Wien2k developers and users
>
> Is  Wien2k able to perform constrained DFT calculations for excited states
> study?
>
> More specifically, I want to empty the Nth state and occupy the (N+1)th
> level.
>
> Bests
>
> S. Javad Hashemifar
>
>
> --
> ------------------------------
> S. Javad Hashemifar, PhD
> Professor, Department of Physics
> Isfahan University of Technology, Iran
> Personal web page: https://hashemifar.iut.ac.ir
>
>
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