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• W2018495518 abstract "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." @default.
• W2018495518 created "2016-06-24" @default.
• W2018495518 creator A5009413262 @default.
• W2018495518 creator A5028212281 @default.
• W2018495518 creator A5038671203 @default.
• W2018495518 date "2012-07-02" @default.
• W2018495518 modified "2023-10-14" @default.
• W2018495518 title "On the accuracy of frozen density embedding calculations with hybrid and orbital-dependent functionals for non-bonded interaction energies" @default.
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