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cond-mat.mtrl-sci2010★ 284 cited
Fully selfconsistent GW calculations for molecules
C. Rostgaard, K. W. Jacobsen, K. S. Thygesen
We calculate single-particle excitation energies for a series of 33 molecules using fully selfconsistent GW, one-shot GW, Hartree-Fock (HF), and hybrid density functional t…
cond-mat.mtrl-sci2009★ 245 cited
Polarization-induced renormalization of molecular levels at metallic and semiconducting surfaces
J. M. Garcia-Lastra, C. Rostgaard, A. Rubio +1
On the basis of first-principles G0W0 calculations we study systematically how the electronic levels of a benzene molecule are renormalized by substrate polarization when physisorb…