Multipartitioning møller-plesset perturbation theory: Size-extensivity at third order and symmetry conservation

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Abstract

Multipartitioning multireference many-body perturbation theory (Zaitevskii and Malrieu, Chem. Phys. Lett. 1995, 233, 597) is investigated with regard to symmetry and size-extensivity.We show that the spin-adapted formulation suffers from spatial symmetry breaking and propose a general symmetry-conserving zero-order Hamiltonian. We analyze size-extensivity of various partitionings at the third order and find that extensivity holds if one-particle quantities in the zero-order Hamiltonian are properly chosen. In particular, third order of the spin-adapted and general symmetry-adapted theory prove to be extensive.

Original languageEnglish
Pages (from-to)2554-2563
Number of pages10
JournalInternational Journal of Quantum Chemistry
Volume109
Issue number11
DOIs
Publication statusPublished - 2009

Fingerprint

Hamiltonians
conservation
Conservation
perturbation theory
symmetry
broken symmetry
formulations

Keywords

  • Extensivity
  • Multipartitioning
  • Perturbation theory
  • Symmetry

ASJC Scopus subject areas

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

Cite this

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abstract = "Multipartitioning multireference many-body perturbation theory (Zaitevskii and Malrieu, Chem. Phys. Lett. 1995, 233, 597) is investigated with regard to symmetry and size-extensivity.We show that the spin-adapted formulation suffers from spatial symmetry breaking and propose a general symmetry-conserving zero-order Hamiltonian. We analyze size-extensivity of various partitionings at the third order and find that extensivity holds if one-particle quantities in the zero-order Hamiltonian are properly chosen. In particular, third order of the spin-adapted and general symmetry-adapted theory prove to be extensive.",
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AU - Rolik, Z.

AU - Szabados, A.

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AB - Multipartitioning multireference many-body perturbation theory (Zaitevskii and Malrieu, Chem. Phys. Lett. 1995, 233, 597) is investigated with regard to symmetry and size-extensivity.We show that the spin-adapted formulation suffers from spatial symmetry breaking and propose a general symmetry-conserving zero-order Hamiltonian. We analyze size-extensivity of various partitionings at the third order and find that extensivity holds if one-particle quantities in the zero-order Hamiltonian are properly chosen. In particular, third order of the spin-adapted and general symmetry-adapted theory prove to be extensive.

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KW - Multipartitioning

KW - Perturbation theory

KW - Symmetry

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