Electronic Structure Calculations of Solids with a Similarity-Transformed Hamiltonian

• Sakuma Rei

  Department of Physics, University of Tokyo, Hongo, Bunkyo-ku

• Tsuneyuki Shinji

  Department of Physics, University of Tokyo, Hongo, Bunkyo-ku

Abstract

A new wavefunction-based method of electronic band structure calculation of solids is proposed based on the transcorrelated (TC) method. In the TC method, a Jastrow–Slater-type correlated wavefunction is used as a trial function. Similarity transformation of the Hamiltonian with respect to the Jastrow correlation function is utilized to derive Hartree–Fock (HF)-like self-consistent-field (SCF) equations, which determine the one-body wavefunctions in the Slater determinant and their orbital energies. Since the electron correlation is taken into account, the method could be a practical tool for band structure calculation of solids where the HF method fails even qualitatively. The single-particle energy dispersion of the electron gas shows no singularity at the Fermi surface due to the screening effect incorporated in the TC method. It is also demonstrated that this method significantly reduces the band gaps of Si, C, and SiC when compared with their corresponding Hartree–Fock values.

Journal

• Journal of the Physical Society of Japan

  Journal of the Physical Society of Japan 75 (10), 103705-, 2006

  THE PHYSICAL SOCIETY OF JAPAN

Keywords

• <I>ab initio</I> calculation
• wavefunction theory
• transcorrelated method
• electron gas
• band structure calculation

Details

• CRID: 1390282679166088064
• NII Article ID: 210000106347
• NII Article ID: 110004821498
• NII Book ID: AA00704814
• DOI: 10.1143/jpsj.75.103705
• BIBCODE: 2006JPSJ...75j3705S
• ISSN: 13474073
• ISSN: 00319015
• NDL BIB ID: 8085095
• Web Site: https://ndlsearch.ndl.go.jp/books/R000000004-I8085095
• Web Site: http://journals.jps.jp/doi/pdf/10.1143/JPSJ.75.103705
• Text Lang: en
• Data Source:
  • JaLC
  • NDL
  • Crossref
  • CiNii Articles
• Abstract License Flag: Disallowed