Quasiparticle spectra from a non-empirical optimally-tuned range-separated hybrid density functional

Details Quasiparticle spectra from a non-empirical optimally-tuned range-separated hybrid density functional Quasiparticle spectra from a non-empirical optimally-tuned range-separated hybrid density functional

2012-03-11

arxiv.org/abs/1203.2357v1

Physics

Condensed Matter

Strongly Correlated Electrons

Scientific paper

We present a method for obtaining quasiparticle excitation energies from a DFT-based calculation, but with accuracy that is comparable to that of many-body perturbation theory within the GW approximation. The approach uses a range-separated hybrid density functional, with asymptotically exact and short-range fractional Fock exchange. The functional contains two parameters - the range separation and the short-range Fock fraction. Both are determined non-empirically, per system, based on satisfaction of exact physical constraints for the ionization potential and many-electron self-interaction, respectively. The accuracy of the method is demonstrated on the important benchmark molecule, 3,4,9,10-perylene-tetracarboxylic-dianydride (PTCDA), where it is shown to be the only non-empirical DFT-based method comparable to GW calculations. For any finite system, we envision that the approach could be useful directly as an inexpensive alternative to GW that offers good accuracy for both frontier and non-frontier quasiparticle excitation energies, opening the door to the study of presently out of reach large-scale systems.

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