Sahar Sharifzadeh

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We present a method for obtaining outer-valence quasiparticle excitation energies from a density-functional-theory-based calculation, with an 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 an asymptotically exact and short-range fractional(More)
Density functional theory with optimally tuned range-separated hybrid (OT-RSH) functionals has been recently suggested [Refaely-Abramson et al. Phys. Rev. Lett. 2012, 109, 226405] as a nonempirical approach to predict the outer-valence electronic structure of molecules with the same accuracy as many-body perturbation theory. Here, we provide a quantitative(More)
The lowest-lying electronic excited states of pentacene and its oligomers are investigated using accurate multireference wave function methods (CASPT2/CASSCF) and the many-body Greens's function approach (GW/BSE). The results obtained for dimers and trimers of different geometry reveal a complex electronic structure, which includes locally excited, charge(More)
Tonatiuh Rangel,1,2,* Kristian Berland,3 Sahar Sharifzadeh,4 Florian Brown-Altvater,1,5 Kyuho Lee,1 Per Hyldgaard,6,7 Leeor Kronik,8,† and Jeffrey B. Neaton1,2,9,‡ 1Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA 2Department of Physics, University of California, Berkeley, California 94720-7300, USA 3Centre for(More)
© 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim 1 order provide an opportunity to understand many fundamental physical properties relevant to solar energy conversion. Additionally, organic crystals are promising in their own right due to the effi cient carrier and energy transport properties associated with their long-range order.(More)
Embedded correlated wavefunction (ECW) theory is used to characterize the Kondo states formed by Co atoms adsorbed on Ag(111) and Ag(100). Clusters containing the adatom are described with CW theory, while effects of the extended crystal are included via an embedding potential. The predicted Co d-electronic structure, combined with earlier predictions for(More)
We apply an embedded configuration interaction (ECI) theory to study the adsorption of CO on Cu(111), a well-known case where standard approximations to exchange-correlation within density functional theory (DFT) fail qualitatively to predict the correct site preference and quantitatively overbind CO to both hollow and on-top sites. In ECI theory, the(More)
We present the GW100 set. GW100 is a benchmark set of the ionization potentials and electron affinities of 100 molecules computed with the GW method using three independent GW codes and different GW methodologies. The quasi-particle energies of the highest-occupied molecular orbitals (HOMO) and lowest-unoccupied molecular orbitals (LUMO) are calculated for(More)
Acknowledgements It is the end of 2014. Is it just me or does it really feel like time is flying by faster every year? Some say that you feel this because you are getting too old. Well, I do not feel old yet, so I guess time is actually accelerating. But days just would never get easier no matter how fast time flies, and I believe all my accomplishments(More)