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Unified description of ground and excited states of finite systems: The self-consistent GW approach

机译：有限系统的基态和激发态的统一描述：自洽GW方法

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摘要

GW calculations with a fully self-consistent Green's function G and screened interaction W-based on the iterative solution of the Dyson equation-provide a consistent framework for the description of ground-and excited-state properties of interacting many-body systems. We show that for closed-shell systems self-consistent GW reaches the same final Green's function regardless of the initial reference state. Self-consistency systematically improves ionization energies and total energies of closed-shell systems compared to G_0W_0 based on Hartree-Fock and (semi)local density-functional theory. These improvements also translate to the electron density, as exemplified by an improved description of dipole moments, and permit us to assess the quality of ground-state properties such as bond lengths and vibrational frequencies.
机译：基于戴森方程的迭代解，具有完全自洽的格林函数G和屏蔽的相互作用W的GW计算为描述相互作用的多体系统的基态和激发态性质提供了一个一致的框架。我们表明，对于封闭壳系统，无论初始参考状态如何，自洽GW都会达到相同的最终格林函数。基于Hartree-Fock和（半）局部密度泛函理论，与G_0W_0相比，自洽系统地提高了闭壳系统的电离能和总能。这些改进还转化为电子密度，以偶极矩的改进描述为例，并使我们能够评估基态性质的质量，例如键长和振动频率。

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  • 来源
    《Physical review》 |2012年第8期|081102.1-081102.5|共5页
  • 作者

    F. Caruso; P. Rinke; X. Ren; M. Scheffler; A. Rubio;

  • 作者单位

    Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, D-14195 Berlin, Germany,European Theoretical Spectroscopy Facility;

    Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, D-14195 Berlin, Germany,European Theoretical Spectroscopy Facility;

    Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, D-14195 Berlin, Germany,European Theoretical Spectroscopy Facility;

    Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, D-14195 Berlin, Germany,European Theoretical Spectroscopy Facility;

    Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, D-14195 Berlin, Germany,European Theoretical Spectroscopy Facility,Nano-Bio Spectroscopy Group and ETSF Scientific Development Centre, Universidad del Pals Vasco, CFM CSIC-UPV/EHU-MPC and DIPC, Avenida Tolosa 72, E-20018 Donostia, Spain;

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  • 关键词

    calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations); theories and models of many-electron systems; excited states: methodology;

    机译：原子和分子物理学中的计算和数学技术（不包括电子相关性计算）;多电子系统的理论和模型;激发态：方法论;

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