title: Iterative diagonalization of the non-Hermitian transcorrelated Hamiltonian using a plane-wave basis set: Application to sp-electron systems with deep core states.
abstract: We develop an iterative diagonalization scheme in solving a one-body self-consistent-field equation in the transcorrelated (TC) method using a plane-wave basis set. Non-Hermiticity in the TC method is well handled with a block-Davidson algorithm. We verify that the required computational cost is efficiently reduced by our algorithm. In addition, we apply our plane-wave-basis TC calculation to some simple sp-electron systems with deep core states to elucidate an impact of the pseudopotential approximation to the calculated band structures. We find that a position of the deep valence bands is improved by an explicit inclusion of core states, but an overall band structure is consistent with a regular setup that includes core states into the pseudopotentials. This study offers an important understanding for the future application of the TC method to strongly correlated solids.
authors.affiliation: RIKEN Center for Emergent Matter Science (CEMS), Wako, Saitama 351-0198, Japan.
authors.forename: Masayuki
authors.initials: M
authors.lastname: Ochi
authors.affiliation: Department of Physics, The University of Tokyo, Hongo, Bunkyo, Tokyo 113-0033, Japan.
authors.forename: Yoshiyuki
authors.initials: Y
authors.lastname: Yamamoto
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, Tokyo 113-0033, Japan.
authors.forename: Shinji
authors.initials: S
authors.lastname: Tsuneyuki