title: Optimization of the Jastrow factor using the random-phase approximation and a similarity-transformed Hamiltonian: application to band-structure calculation for some semiconductors and insulators.
abstract: Based on the random-phase approximation and the transcorrelated (TC) method, we optimize the Jastrow factor together with one-electron orbitals in the Slater determinant in the correlated wave function with a new scheme for periodic systems. The TC method is one of the promising wave function theories for first-principles electronic structure calculation, where the many-body wave function is approximated as a product of a Slater determinant and a Jastrow factor, and the Hamiltonian is similarity-transformed by the Jastrow factor. Using this similarity-transformed Hamiltonian, we can optimize the one-electron orbitals without evaluating 3N-dimensional integrations for the N-electron system. In contrast, optimization of the Jastrow factor within the framework of the TC method is computationally much more expensive and has not been performed for solid-state calculations before. In this study, we also benefit from the similarity-transformation in optimizing the Jastrow factor. Our optimization scheme is tested in applications to some solids from narrow-gap semiconductors to wide-gap insulators, and it is verified that the band gap of a wide-gap insulator and the lattice constants of some solids are improved by this optimization with reasonable computational cost.
authors.affiliation: Department of Physics, The University of Tokyo, Bunkyo-ku, Tokyo 113-0033, Japan.
authors.forename: Masayuki
authors.initials: M
authors.lastname: Ochi
authors.affiliation: Elements Strategy Initiative for Catalysis and Batteries, Kyoto University, Goryo-Ohara, Nishikyo-ku, Kyoto 615-8245, Japan.
authors.forename: Keitaro
authors.initials: K
authors.lastname: Sodeyama
authors.affiliation: Department of Physics, The University of Tokyo, Bunkyo-ku, Tokyo 113-0033, Japan.
authors.forename: Shinji
authors.initials: S
authors.lastname: Tsuneyuki