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

Journal Article · Fri Feb 21 04:00:00 EST 2014 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4865500· OSTI ID:22255085

Ochi, Masayuki ^[1]; Sodeyama, Keitaro ^[2]; Tsuneyuki, Shinji ^[1]

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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)

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.

• OSTI ID: 22255085
• Journal Information: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 7 Vol. 140; ISSN JCPSA6; ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

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