分子的全电子GW计算：共轭分子的电离能和电子亲合能
All-electron GW calculation for molecules: Ionization energy and electron affinity of conjugated molecules
摘要：
在全无规相近似下，在分子轨道空间提出了一种有效的分子全电子G $^0$ W $^0$方法和准粒子自洽GW（QSGW）方法.检验了算法的基集收敛性。作为应用，计算了一系列共轭分子（最多32个原子）的电离能（$I$）和电子亲合能（$A$），并与实验进行了比较。QSGW的计算结果改进了G $^0$ W $^0$的计算结果，与Hartree-Fock（HF）和杂化密度泛函计算的结果相比，两者都更符合实验数据，特别是对于$A$ .近似正确的能隙和HF交换抑制自相互作用误差使我们的方法成为研究分子系统的电子和输运性质的一个很好的候选者。
英文摘要：
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.
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