Journal
PHYSICAL REVIEW LETTERS
Volume 115, Issue 8, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.115.083001
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Funding
- Natural Sciences and Engineering Research Council of Canada (NSERC)
- Ontario Trillium Scholarship Program
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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.
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