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Cubic scaling $GW$: towards fast quasiparticle calculations

机译:立方缩放$ GW $:用于快速准粒子计算

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摘要

Within the framework of the full potential projector-augmented wavemethodology, we present a promising low-scaling $GW$ implementation. It allowsfor quasiparticle calculations with a scaling that is cubic in the system sizeand linear in the number of $k$ points used to sample the Brillouin zone. Thisis achieved by calculating the polarizability and self-energy in the real spaceand imaginary time domain. The transformation from the imaginary time to thefrequency domain is done by an efficient discrete Fourier transformation withonly a few nonuniform grid points. Fast Fourier transformations are used to gofrom real space to reciprocal space and vice versa. The analytic continuationfrom the imaginary to the real frequency axis is performed by exploitingThiele's reciprocal difference approach. Finally, the method is appliedsuccessfully to predict the quasiparticle energies and spectral functions oftypical semiconductors (Si, GaAs, SiC, and ZnO), insulators (C, BN, MgO, andLiF), and metals (Cu and SrVO$_3$). The results are compared with conventional$GW$ calculations. Good agreement is achieved, highlighting the strength of thepresent method.
机译:在完整的潜在的投影机增强波方法学框架内,我们提出了一种有前景的低规模$ GW $实现方案。它允许对准粒子进行计算,其缩放比例在系统大小上为立方,而在用于采样布里渊区的$ k $个点中则为线性。这是通过计算实际空间和虚时域中的极化率和自能来实现的。从虚时到频域的变换是通过高效的离散傅立叶变换完成的,其中只有几个不均匀的网格点。快速傅立叶变换用于将实际空间转换为倒数空间,反之亦然。利用Thiele的倒数差分法,可以实现从虚轴到实频率轴的解析连续。最后,该方法成功地应用于预测典型半导体(Si,GaAs,SiC和ZnO),绝缘体(C,BN,MgO和LiF)以及金属(Cu和SrVO $ _3 $)的准粒子能量和光谱函数。将结果与常规$ GW $计算进行比较。实现了良好的一致性,突出了本方法的优势。

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