title: Correlated Band Structure of a Transition Metal Oxide ZnO Obtained from a Many-Body Wave Function Theory.
abstract: Obtaining accurate band structures of correlated solids has been one of the most important and challenging problems in first-principles electronic structure calculation. There have been promising recent active developments of wave function theory for condensed matter, but its application to band-structure calculation remains computationally expensive. In this Letter, we report the first application of the biorthogonal transcorrelated (BITC) method: self-consistent, free from adjustable parameters, and systematically improvable many-body wave function theory, to solid-state calculations with d electrons: wurtzite ZnO. We find that the BITC band structure better reproduces the experimental values of the gaps between the bands with different characters than several other conventional methods. This study paves the way for reliable first-principles calculations of the properties of strongly correlated materials.
authors.affiliation: Department of Physics, Osaka University, Machikaneyama-cho, Toyonaka, Osaka 560-0043, Japan.|RIKEN Center for Emergent Matter Science (CEMS), Wako, Saitama 351-0198, Japan.
authors.forename: Masayuki
authors.initials: M
authors.lastname: Ochi
authors.affiliation: RIKEN Center for Emergent Matter Science (CEMS), Wako, Saitama 351-0198, Japan.
authors.forename: Ryotaro
authors.initials: R
authors.lastname: Arita
authors.affiliation: Department of Physics, The University of Tokyo, Hongo, Bunkyo-ku, Tokyo 113-0033, Japan.|Institute for Solid State Physics, The University of Tokyo, Kashiwa, Chiba 277-8581, Japan.
authors.forename: Shinji
authors.initials: S
authors.lastname: Tsuneyuki