论文标题
$ GW $ GREEN功能理论的重新归一化单曲与准确的准粒子能量理论
Renormalized Singles with Correlation in $GW$ Green's Function Theory for Accurate Quasiparticle Energies
论文作者
论文摘要
我们在$ GW $近似中应用了具有相关性（RSC）绿色功能的重新归一化的单曲来计算准确的准粒子（QP）能量和轨道。 RSC Green的函数包括来自相关密度函数近似（DFA）的单打贡献的所有顺序，并以扰动方式处理高阶贡献。 $ g _ {\ text {rsc}} w _ {\ text {rsc}} $方法将RSC Green的函数用作新的起点，并计算出与RSC Green功能的筛选交互。 $ g _ {\ text {rsc}} w_0 $方法在DFA级别修复了筛选的交互。为了计算GW100集合中的电离电位，$ g _ {\ text {rsc}} w _ {\ text {rsc}} $显着降低了使用的DFA的起点的依赖，并提供了具有平均绝对错误（MAE）的准确结果，为$ 0.34 $ EV $ ev $ ev $ ev $ gw $。对于Core65集中的核心级绑定能的计算，$ g _ {\ text {rsc}} w _ {\ text {\ text {rsc}} $稍微高估了结果，因为$ g _ {\ text {\ text {rsc}} w_0 $ aba Optial coce a $ n.4 EV $ GW_0 $。我们还表明，$ g _ {\ text {rsc}} w _ {\ text {rsc}} $预测小分子的准确偶极矩。这两种方法，$ g _ {\ text {rsc}} w _ {\ text {rsc}} $和$ g _ {\ text {rsc}} w_0 $，在计算上比任何自我sonsensencessistent cassiscessistent osencessistent $ gw $方法的味道都非常有利。因此，RSC方法有望使$ GW $和其他Green的功能方法有效且稳健。
We apply the renormalized singles with correlation (RSc) Green's function in the $GW$ approximation to calculate accurate quasiparticle (QP) energies and orbitals. The RSc Green's function includes all orders of singles contributions from the associated density functional approximation (DFA) and treats higher order contributions in a perturbative manner. The $G_{\text{RSc}}W_{\text{RSc}}$ method uses the RSc Green's function as the new starting point and calculates the screened interaction with the RSc Green's function. The $G_{\text{RSc}}W_0$ methods fixes the screened interaction at the DFA level. For the calculations of ionization potentials in the GW100 set, $G_{\text{RSc}}W_{\text{RSc}}$ significantly reduces the dependence on the starting point of DFAs used and provides accurate results with the mean absolute error (MAE) of $0.34$ eV comparable to ev$GW$. For the calculations of core-level binding energies in the CORE65 set, $G_{\text{RSc}}W_{\text{RSc}}$ slightly overestimates the results because of underscreening, but $G_{\text{RSc}}W_0$ with GGA functionals provides the optimal accuracy of $0.40$ eV MAE comparable to ev$GW_0$. We also show that $G_{\text{RSc}}W_{\text{RSc}}$ predicts accurate dipole moments of small molecules. These two methods, $G_{\text{RSc}}W_{\text{RSc}}$ and $G_{\text{RSc}}W_0$, are computationally much favorable than any flavor of self-consistent $GW$ methods. Thus, the RSc approach is promising for making $GW$ and other Green's function methods efficient and robust.
