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Enforcing the linear behavior of the total energy with hybrid functionals: Implications for charge transfer, interaction energies, and the random-phase approximation

Our paper "Enforcing the linear behavior of the total energy with hybrid functionals" has been published in Physical Review B.

We investigate John Perdew's straight line condition for fractional electron numbers with hybrid density functionals. Enforcing the straight line behavior defines the optimal exact-exchange admixture. We then analyse the behavior of this hybrid functional for charge transfer in organic electronics and as a starting point for correlation in the random-phase approximation (RPA) or renormalized perturbation theory at second order (rPT2). More details can be found in our publication Phys. Rev. B 94, 035140 (2016) (http://journals.aps.org/prb/abstract/10.1103/PhysRevB.94.035140).

The density-difference distribution illustrates the erroneous charge transfer from the TTF to the TCNQ molecule. In the optimized hybrid functional (PBEh(α*)) and in self-consistent GW, no such erroneous charge transfer occurs.

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