All-electron GW methods implemented in molecular orbital space: Ionization energy and electron affinity of conjugated molecules

作者：Ke, San-Huang^*

来源：Physical Review B, 2011, 84(20): 205415.

DOI：10.1103/PhysRevB.84.205415

• TIME METHOD

An efficient all-electron G(0)W(0) method and a quasiparticle self-consistent GW (QSGW) method for molecules are proposed in the molecular-orbital space with the full random-phase approximation. The convergence with the basis set is examined. As an application, the ionization energy and electron affinity of a series of conjugated molecules (up to 32 atoms) are calculated and compared to the 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 electron affinity. 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.

• 出版日期2011-11-11
• 单位同济大学; 北京计算科学研究中心