Synergy between pair coupled cluster doubles and pair density functional theory

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2015
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AIP Publishing
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Pair coupled cluster doubles (pCCD) has been recently studied as a method capable of accounting for static correlation with low polynomial cost. We present three combinations of pCCD with Kohn–Sham functionals of the density and on-top pair density (the probability of finding two electrons on top of each other) to add dynamic correlation to pCCD without double counting. With a negligible increase in computational cost, these pCCD+DFT blends greatly improve upon pCCD in the description of typical problems where static and dynamic correlations are both important. We argue that—as a black-box method with low scaling, size-extensivity, size-consistency, and a simple quasidiagonal two-particle density matrix—pCCD is an excellent match for pair density functionals in this type of fusion of multireference wavefunctions with DFT.

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Garza, Alejandro J., Bulik, Ireneusz W., Henderson, Thomas M., et al.. "Synergy between pair coupled cluster doubles and pair density functional theory." The Journal of Chemical Physics, 142, (2015) AIP Publishing: 44109. http://dx.doi.org/10.1063/1.4906607.

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