Quasi-Particle Self-Consistent GW for Molecules
Quasi-Particle Self-Consistent GW for Molecules
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DOI：
10.1021/acs.jctc.5b01238
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发表时间：
2016-06-01
影响因子：
5.5
通讯作者：
van Setten, M. J.
中科院分区：
文献类型：
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作者：
Kaplan, F.;Harding, M. E.;van Setten, M. J.
提出了适用于标准量子化学封装的准粒子自洽量子阱（qsGW）和仅本征值的准粒子自洽量子阱（evGW）的形式和实现。我们的实现是针对高级量子化学计算（耦合簇理论）和使用一组具有代表性的分子的实验结果进行基准测试的。此外，我们比较了五种有机光伏相关分子的qsGW方法与自洽GW结果（scGW），并通过比较计算偶极矩与实验值来分析自洽性对基态密度的影响。我们表明，qsGW比传统的G(0)W(0)有显著的改进，部分自洽口味（特别是evGW）可以是很好的替代品。
We present the formalism and implementation of quasi-particle self-consistent GW (qsGW) and eigenvalue only quasi-particle self-consistent GW (evGW) adapted to standard quantum chemistry packages. Our implementation is benchmarked against high-level quantum chemistry computations (coupled-cluster theory) and experimental results using a representative set of molecules. Furthermore, we compare the qsGW approach for five molecules relevant for organic photovoltaics to self-consistent GW results (scGW) and analyze the effects of the self-consistency on the ground state density by comparing calculated dipole moments to their experimental values. We show that qsGW makes a significant improvement over conventional G(0)W(0) and that partially self-consistent flavors (in particular evGW) can be excellent alternatives.