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Cubic scaling GW: Towards fast quasiparticle calculations
Liu, PT; Kaltak, M; Klimes, J; Kresse, G; Liu, PT (reprint author), Univ Vienna, Fac Phys, Sensengasse 8-12, A-1090 Vienna, Austria.; Liu, PT (reprint author), Ctr Computat Mat Sci, Sensengasse 8-12, A-1090 Vienna, Austria.; Liu, PT (reprint author), Chinese Acad Sci, Inst Met Res, Shenyang 110016, Peoples R China.
2016-10-05
Source PublicationPHYSICAL REVIEW B
ISSN2469-9950
Volume94Issue:16
AbstractWithin the framework of the full potential projector-augmented wave methodology, we present a promising low-scalingGW implementation. It allows for quasiparticle calculations with a scaling that is cubic in the system size and linear in the number of k points used to sample the Brillouin zone. This is achieved by calculating the polarizability and self-energy in the real-space and imaginary-time domains. The transformation from the imaginary time to the frequency domain is done by an efficient discrete Fourier transformation with only a few nonuniform grid points. Fast Fourier transformations are used to go from real space to reciprocal space and vice versa. The analytic continuation from the imaginary to the real frequency axis is performed by exploiting Thiele's reciprocal difference approach. Finally, the method is applied successfully to predict the quasiparticle energies and spectral functions of typical semiconductors (Si, GaAs, SiC, and ZnO), insulators (C, BN, MgO, and LiF), and metals (Cu and SrVO3). The results are compared with conventional GW calculations. Good agreement is achieved, highlighting the strength of the present method.
description.department[liu, peitao ; kaltak, merzuk ; kresse, georg] univ vienna, fac phys, sensengasse 8-12, a-1090 vienna, austria ; [liu, peitao ; kaltak, merzuk ; kresse, georg] ctr computat mat sci, sensengasse 8-12, a-1090 vienna, austria ; [liu, peitao] chinese acad sci, inst met res, shenyang 110016, peoples r china ; [klimes, jiri] acad sci czech republic, j heyrovsky inst phys chem, dolejskova 3, cz-18223 prague 8, czech republic ; [klimes, jiri] charles univ prague, fac math & phys, dept chem phys & opt, ke karlovu 3, cz-12116 prague 2, czech republic
Subject AreaPhysics, Condensed Matter
Funding OrganizationChina Scholarship Council (CSC)-Austrian Science Fund (FWF) Scholarship; FWF within the SFB ViCoM [F 41]; Deutsche Forschungsgemeinschaft [FOR 1346, I597-N16]; FWF [FOR 1346, I597-N16]; European Union [658705]
Indexed Bysci
Language英语
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/76240
Collection中国科学院金属研究所
Corresponding AuthorLiu, PT (reprint author), Univ Vienna, Fac Phys, Sensengasse 8-12, A-1090 Vienna, Austria.; Liu, PT (reprint author), Ctr Computat Mat Sci, Sensengasse 8-12, A-1090 Vienna, Austria.; Liu, PT (reprint author), Chinese Acad Sci, Inst Met Res, Shenyang 110016, Peoples R China.
Recommended Citation
GB/T 7714
Liu, PT,Kaltak, M,Klimes, J,et al. Cubic scaling GW: Towards fast quasiparticle calculations[J]. PHYSICAL REVIEW B,2016,94(16).
APA Liu, PT.,Kaltak, M.,Klimes, J.,Kresse, G.,Liu, PT .,...&Liu, PT .(2016).Cubic scaling GW: Towards fast quasiparticle calculations.PHYSICAL REVIEW B,94(16).
MLA Liu, PT,et al."Cubic scaling GW: Towards fast quasiparticle calculations".PHYSICAL REVIEW B 94.16(2016).
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