Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 137, Issue 1, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.4730748
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Funding
- European Research Council (ERC) Starting Grant FP7 Project DEDOM [207441]
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We analyze the accuracy of the frozen density embedding (FDE) method, with hybrid and orbital-dependent exchange-correlation functionals, for the calculation of the total interaction energies of weakly interacting systems. Our investigation is motivated by the fact that these approaches require, in addition to the non-additive kinetic energy approximation, also approximate non-additive exact-exchange energies. Despite this further approximation, we find that the hybrid/orbital-dependent FDE approaches can reproduce the total energies with the same accuracy (about 1 mHa) as the one of conventional semi-local functionals. In many cases, thanks to error cancellation effects, hybrid/orbital-dependent approaches yield even the smallest error. A detailed energy-decomposition investigation is presented. Finally, the Becke-exchange functional is found to reproduce accurately the non-additive exact-exchange energies also for non-equilibrium geometries. These performances are rationalized in terms of a reduced-gradient decomposition of the non-additive exchange energy. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4730748]
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