Electronic Structure Calculations of Solids with a Similarity-Transformed Hamiltonian

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.