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Related Experiment Videos

Band structures in coupled-cluster singles-and-doubles Green's function (GFCCSD).

Yoritaka Furukawa1, Taichi Kosugi1, Hirofumi Nishi1

  • 1Department of Applied Physics, The University of Tokyo, Tokyo 113-8656, Japan.

The Journal of Chemical Physics
|June 6, 2018
PubMed
Summary

The coupled-cluster singles-and-doubles Green's function (GFCCSD) method accurately calculates electronic band structures and energies. This powerful tool reveals narrower bandgaps due to correlation effects in various materials.

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Area of Science:

  • Quantum chemistry
  • Materials science
  • Computational physics

Background:

  • Accurate calculation of electronic band structures and total energies is crucial for understanding material properties.
  • Traditional theoretical methods often struggle to reproduce these properties, especially for complex systems.

Purpose of the Study:

  • To demonstrate the efficacy of the coupled-cluster singles-and-doubles Green's function (GFCCSD) method for electronic structure calculations.
  • To apply GFCCSD to various one-dimensional systems (LiH, C, Be chains) for the first time.
  • To investigate the impact of electron correlation on bandgaps and the validity of active space approximations.

Main Methods:

  • Application of the GFCCSD method to calculate single-electron energy spectra.
  • Analysis of electronic band structures, including quasiparticle and satellite peaks.

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  • Investigation of computational cost reduction via active space restriction.

    • Main Results:

    • GFCCSD successfully calculates electronic band structures and total energies for ionic, covalent, and van der Waals systems.
    • Observed narrower bandgaps compared to Hartree-Fock (HF) due to electron correlation.
    • Demonstrated that GFCCSD captures both quasiparticle and satellite peaks in band structures.
    • Validated active space approximations for reduced computational cost with good agreement to full calculations.

    Conclusions:

    • GFCCSD is a powerful and accurate method for electronic structure calculations of periodic systems.
    • The method provides explicit correlation, capturing essential electronic properties like bandgaps and spectral functions.
    • Active space approximations can be employed to optimize GFCCSD computational efficiency without significant loss of accuracy.