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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

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:
 [1] ;  [2] ;  [3] ;  [1] ;  [3]
  1. Department of Physics, The University of Tokyo, Bunkyo-ku, Tokyo 113-0033 (Japan)
  2. Elements Strategy Initiative for Catalysis and Batteries, Kyoto University, Goryo-Ohara, Nishikyo-ku, Kyoto 615-8245 (Japan)
  3. (Japan)
Publication Date:
OSTI Identifier:
22255085
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 140; Journal Issue: 7; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ELECTRONIC STRUCTURE; ELECTRONS; HAMILTONIANS; LATTICE PARAMETERS; OPTIMIZATION; PERIODIC SYSTEM; RANDOM PHASE APPROXIMATION; SEMICONDUCTOR MATERIALS; SLATER METHOD; SOLIDS; WAVE FUNCTIONS