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Title: Efficient two-component relativistic method for large systems

This paper reviews a series of theoretical studies to develop efficient two-component (2c) relativistic method for large systems by the author’s group. The basic theory is the infinite-order Douglas-Kroll-Hess (IODKH) method for many-electron Dirac-Coulomb Hamiltonian. The local unitary transformation (LUT) scheme can effectively produce the 2c relativistic Hamiltonian, and the divide-and-conquer (DC) method can achieve linear-scaling of Hartree-Fock and electron correlation methods. The frozen core potential (FCP) theoretically connects model potential calculations with the all-electron ones. The accompanying coordinate expansion with a transfer recurrence relation (ACE-TRR) scheme accelerates the computations of electron repulsion integrals with high angular momenta and long contractions.
Authors:
 [1] ;  [2] ;  [2] ;  [3]
  1. Department of Chemitsry and Biochemistry, School of Advanced Science and Engineering, Waseda University, Tokyo 169-8555 (Japan)
  2. (Japan)
  3. (ESICB), Kyoto University, Katsura, Kyoto 615-8520 (Japan)
Publication Date:
OSTI Identifier:
22499147
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Conference Proceedings; Journal Volume: 1702; Journal Issue: 1; Conference: ICCMSE 2015: International conference of computational methods in sciences and engineering 2015, Athens (Greece), 20-23 Mar 2015; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; ANGULAR MOMENTUM; DIRAC OPERATORS; ELECTRON CORRELATION; ELECTRONS; HAMILTONIANS; HARTREE-FOCK METHOD; INTEGRALS; POTENTIALS; RELATIVISTIC RANGE; SCALING