KS-SCE

Our routines to solve the Kohn-Sham (KS) equations with the strictly correlated electrons (SCE) functional. Source code coming soon! screenshot KS-SCE

v_cond

Program to compute the conditional potential and exchagne-correlation energy density from the pair density. Our GAMESS-US interface allows for pair densities that are obtained from configuration-interaction (CI) wavefunctions.

  • project website
  • more on the conditional potential:

    "A Quantum Chemical View of Density Functional Theory"
    E. J. Baerends, O. V. Gritsenko
    J. Phys. Chem. A 101, 5383 (1997) [doi]

  • our considerations on energy densities:

    "Energy densities in the strong-interaction limit of density functional theory"
    A. Mirtschink, M. Seidl, P. Gori-Giorgi
    J. Chem. Theory Comput. 8, 3097 (2012) [pdf] [doi]

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