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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Aalto computer scientists in STOC 2025
Two papers from Aalto Department of Computer Science were accepted to the Symposium on Theory of Computing (STOC).
New Academy Research Fellows and Academy Projects
A total of 44 Aalto researchers received Academy Research Fellowship and Academy Project funding from the Research Council of Finland – congratulations to all!
Aalto University's Wood Studio's future visions of Finland's most valuable wood are presented at the Finnish Forest Museum Lusto
Curly birch – the tree pressed by the devil – exhibition will be on display in Lusto until March 15, 2026.