Journal
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
Volume 13, Issue 5, Pages 1980-1988Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jctc.7b00095
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The exact exchange energy and its energy density are useful but computationally expensive ingredients in density functional approximations for Kohn-Sham density functional theory. We present detailed tests of some exact nonempirical upper bounds to exact exchange. These Rung 3.5 upper bounds contract the Kohn-Sham one-particle density matrix with model density matrices used to construct semilocal model exchange holes and invoke the Cauchy-Schwarz inequality. The contraction automatically eliminates the computationally expensive long-range component of the exact exchange hole. Numerical tests show that the exchange upper bounds underestimate total exchange energies while predicting other standard hybrid approximations. properties with accuracy approaching
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