标题： 分子的全电子GW计算：共轭分子的电离能和电子亲和能 显示英文标题

标题： All-electron GW calculation for molecules: Ionization energy and electron affinity of conjugated molecules

摘要： 一种高效的全电子G$^0$W$^0$方法和一种准粒子自洽GW（QSGW）方法在分子轨道空间中提出，采用完全随机相位近似。检查了基组的收敛性。作为应用，计算并比较了一系列共轭分子（最多32个原子）的电离能（$I$）和电子亲和力（$A$）与实验结果。QSGW结果改善了G$^0$W$^0$结果，它们与实验数据的吻合度显著优于哈特里-福克（HF）和杂化密度泛函计算的结果，特别是对于$A$。HF交换带来的几乎正确的能带间隙和抑制的自相互作用误差使我们的方法成为研究分子体系电子和输运性质的良好候选。 显示英文摘要

摘要： 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.