Enforcing the linear behavior of the total energy with hybrid functionals: Implications for charge transfer, interaction energies, and the random-phase approximation
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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Janne Naapuri, PhD, received the Gustaf Komppa Dissertation Prize
Gust. Kompa Dissertation Prize 2023 of the Finnish Chemical Society was awarded to Janne Naapuri, PhD, from Aalto University and Jussi Isokuortti, PhD, from Tampere University of Technology.
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Get to know us: Ville Alopaeus
Ville Alopaeus has worked as a professor at Aalto University School of Chemical Engineering since 2008. Researching separation processes and process modelling, Alopaeus aims to contribute to the transition towards a renewable energy and materials environment.