GW100测试集的GW方法基准
Benchmark of GW approaches for the GW100 testset
摘要：
对于最近的GW 100测试集的分子电离能，我们提出了一个全面的评估不同的GW方法：完全自洽GW（scGW），准粒子自洽GW（qsGW），部分自洽GW 0（scGW 0），微扰GW（G0W0）和优化G0W0的基础上，从直线误差的偏差最小化（DSLE最小化GW）。我们比较我们的GW计算耦合集群单打，双打，和微扰三重[CCSD（T）]参考数据GW100。我们发现scGW和qsGW的电离能与CCSD（T）非常一致，差异通常小于0.3 eV（scGW）和0.2 eV（qsGW）。对于scGW 0和G0W 0，与CCSD（T）的偏差强烈依赖于起始点。我们进一步将GW电离能和CCSD（T）之间的差异与直线误差偏差（DSLE）联系起来。在DSLE最小化GW计算中，DSLE显著降低，从而在电离能的描述中产生系统的改进。
英文摘要：
For the recent GW100 test set of molecular ionization energies, we present a comprehensive assessment of different GW methodologies: fully self-consistent GW (scGW), quasiparticle self-consistent GW (qsGW), partially self-consistent GW0 (scGW0), perturbative GW (G0W0) and optimized G0W0 based on the minimization of the deviation from the straight-line error (DSLE-minimized GW). We compare our GW calculations to coupled-cluster singles, doubles, and perturbative triples [CCSD(T)] reference data for GW100. We find scGW and qsGW ionization energies in excellent agreement with CCSD(T), with discrepancies typically smaller than 0.3 eV (scGW) respectively 0.2 eV (qsGW). For scGW0 and G0W0 the deviation from CCSD(T) is strongly dependent on the starting point. We further relate the discrepancy between the GW ionization energies and CCSD(T) to the deviation from straight line error (DSLE). In DSLE-minimized GW calculations, the DSLE is significantly reduced, yielding a systematic improvement in the description of the ionization energies.
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