Large-scale two-component relativistic quantum-chemical theory: Combination of the infinite-order Douglas-Kroll-Hess method with the local unitary transformation scheme and the divide-and-conquer method

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Abstract

Large-scale two-component (2c) relativistic quantum-chemical (RQC) theory is reviewed. We briefly discuss the theories, advantages, and extensibilities of an overall linear-scaling scheme in 2c relativistic theory. The theory is based on the infinite-order Douglas-Kroll-Hess method, with the local unitary transformation scheme to produce the 2c relativistic Hamiltonian, and the divide-and-conquer method to achieve linear-scaling of Hartree-Fock and electron correlation methods. Furthermore, perspectives for large-scale RQC are explained to bring the practical usage and treatment of light and heavy elements in 2c relativistic calculations close to those in nonrelativistic methods.

Original languageEnglish
Pages (from-to)253-257
Number of pages5
JournalInternational Journal of Quantum Chemistry
Volume115
Issue number5
DOIs
Publication statusPublished - 2015 Feb 1

Keywords

  • Divide-and-conquer method
  • Large-scale molecular theory
  • Local unitary transformation
  • Two-component relativistic method

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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