Iterative diagonalization of the non-Hermitian transcorrelated Hamiltonian using a plane-wave basis set: Application to sp-electron systems with deep core states

2016/03/11 by Masayuki Ochi, Yoshiyuki Yamamoto, Ryotaro Arita +1
Earth and Planetary Sciences · Mathematics · Physics and Astronomy · #Advanced Chemical Physics Studies #Basis (linear algebra) #Basis set #Electron #Geometry #Hamiltonian (control theory) #Hermitian matrix #High-pressure geophysics and materials #Mathematical optimization #Mathematics #Physics #Plane wave #Pseudopotential #Quantum mechanics #Quantum, superfluid, helium dynamics #cond-mat.mtrl-sci

paper · pdf · doi:10.1063/1.4943117

published as The Journal of Chemical Physics 144, 104109 (2016) · 9 pages, 6 figures

openalex publication_date 2016/03/11 · arxiv created 2016/03/14 · arxiv updated 2016/03/15 · openalex created_date 2016/06/24 · openalex updated_date 2026/08/05

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.

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