Self-consistent local GW method: Application to 3d and 4d metals

نویسندگان

  • Kirill D. Belashchenko
  • V. P. Antropov
  • K. D. Belashchenko
  • N. E. Zein
چکیده

The spectral densities for 3d and 4d transition metals are calculated using the simplified version of the self-consistent GW method employing the local ͑one-site͒ approximation and the self-consistent quasiparticle basis set. The results are compared with those given by the traditional local density approximation ͑LDA͒ and also with experimental x-ray photoemission and inverse photoemission spectra. While no systematic improvements over LDA are observed, this fully self-consistent many-body technique generates quite reasonable results and can serve as a practical prototype for further development of the many-body electronic structure theory.

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تاریخ انتشار 2013