Reduction of Electronic Wave Functions to Kohn-Sham Effective Potentials.
A method for calculating the Kohn-Sham exchange-correlation potential v(XC)(r) from a given electronic wave function is devised and implemented. It requires on input one- and two-electron reduced density matrices and involves construction of the generalized Fock matrix. The method is free from numerical limitations and basis-set artifacts of conventional schemes for constructing v(XC)(r) in which the potential is recovered from a given electron density, and is simpler than various many-body techniques. The chief significance of this development is that it allows one to directly probe the functional derivative of the true exchange-correlation energy functional and to rigorously test and improve various density-functional approximations.
Department of Physical and Environmental Sciences, University of Toronto Scarborough, Toronto, Ontario M1C 1A4, Canada.
Ilya G
IG
Ryabinkin
Department of Chemistry, The University of Western Ontario, London, Ontario N6A 5B7, Canada.
Sviataslau V
SV
Kohut
Department of Chemistry, The University of Western Ontario, London, Ontario N6A 5B7, Canada.
Viktor N
VN
Staroverov