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

Junji Seino, Hiromi Nakai

研究成果: Review article査読

4 被引用数 (Scopus)

抄録

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.

本文言語English
ページ(範囲)253-257
ページ数5
ジャーナルInternational Journal of Quantum Chemistry
115
5
DOI
出版ステータスPublished - 2015 2 1

ASJC Scopus subject areas

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

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