v_cond program suite
Program to compute the conditional potential and exchange-correlation energy density from the pair density. Our GAMESS-US interface allows for pair densities that are obtained from configuration-interaction (CI) wavefunctions.
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References:
"A Quantum Chemical View of Density Functional Theory", E. J. Baerends, O. V. Gritsenko, J. Phys. Chem. A 101, 5383 (1997) [doi]
"Analysis of correlation in terms of exact local potentials: Applications to two-electron systems", M. A. Buijse, E. J. Baerends, J. G. Snijders, Phys. Rev A 40, 4190 (1989) [doi] -
Our work:
"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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