A variational formulation of the harris functional as a correction to approximate kohn-sham density functional theory

HIGHLIGHTS

• who: Kohn-Sham density functional theory et al. from the Department of Chemistry, University of Zurich, Winterthurerstrasse, Zurich, Switzerland have published the article: A variational formulation of the Harris functional as a correction to approximate Kohn-Sham density functional theory, in the Journal: (JOURNAL)
• what: The authors report the development and implementation of an electronic structure method in the CP2K41,42 simulation program package that improves the applicability of the Harris functional as an accurate energy correction by introducing a variational formulation. B. Radial distribution functions of liquid water Next, the authors assess the performance . . .
  

   

  

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