Physics – Condensed Matter – Mesoscale and Nanoscale Physics
Scientific paper
2010-12-06
Phys. Rev. B 84, 205415 (2011)
Physics
Condensed Matter
Mesoscale and Nanoscale Physics
4 pages, 2 figures, 1 table
Scientific paper
10.1103/PhysRevB.84.205415
An efficient all-electron G$^0$W$^0$ method and a quasiparticle selfconsistent GW (QSGW) method for molecules are proposed in the molecular orbital space with the full random phase approximation. The convergence with basis set is examined. As an application, the ionization energy ($I$) and electron affinity ($A$) of a series of conjugated molecules (up to 32 atoms) are calculated and compared to experiment. The QSGW result improves the G$^0$W$^0$ result and both of them are in significantly better agreement with experimental data than those from Hartree-Fock (HF) and hybrid density functional calculations, especially for $A$. The nearly correct energy gap and suppressed self-interaction error by the HF exchange make our method a good candidate for investigating electronic and transport properties of molecular systems.
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