联合近似对角化方法用于准粒子自洽GW计算
Joint Approximate Diagonalization approach to Quasiparticle Self-Consistent $GW$ calculations
AI总结：
本文提出基于一阶GW格林函数联合近似对角化的方法，实现无需对自能进行对称化静态近似的新GW计算方案，实验结果与传统qsGW方法一致且更接近CCSD(T)参考值。
摘要：
我们介绍了一种基于一阶GW格林函数联合近似对角化的替代方法，用于准粒子自洽GW计算（qsGW）。该方法允许使用完整的动态自能，而不必像传统qsGW方案那样用对称化静态形式近似。在GW100分子测试集上的计算结果在离子化势的65 meV均方误差精度下与传统qsGW方法一致。进一步显示，通过从完整的格林函数而非占据的准粒子单体轨道构造密度矩阵，可以得到介于qsGW和scGW方法之间的方案，更接近CCSD(T)参考值。
英文摘要：
We introduce an alternative route to quasiparticle self-consistent $GW$ calculations ($\mathrm{qs}GW$) on the basis of a Joint Approximate Diagonalization of the one-body $GW$ Green's functions $G(\varepsilon_n^{QP})$ taken at the input quasiparticle energies. Such an approach allows working with the full dynamical self-energy, without approximating the latter by a symmetrized static form as in the standard $\mathrm{qs}GW$ scheme. Calculations on the $GW$100 molecular test set lead nevertheless to a good agreement, at the 65 meV mean-absolute-error accuracy on the ionization potential, with respect to the conventional $\mathrm{qs}GW$ approach. We show further that constructing the density matrix from the full Green's function as in the fully self-consistent $\mathrm{sc}GW$ scheme, and not from the occupied quasiparticle one-body orbitals, allows obtaining a scheme intermediate between $\mathrm{qs}GW$ and $\mathrm{sc}GW$ approaches, closer to CCSD(T) reference values.
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