Partitioning in multiconfiguration perturbation theory

P. R. Surján; Z. Rolik; Á Szabados; D. Köhalmi

doi:10.1002/andp.200310074

Partitioning in multiconfiguration perturbation theory

P. R. Surján, Z. Rolik, Á Szabados, D. Köhalmi

Research output: Contribution to journal › Article

34 Citations (Scopus)

Abstract

A simple and effective formulation of multi-configuration perturbation theory is reviewed emphasizing the various possibilities for partitioning the Hamiltonian. We study different principles how traditional partitionings (like that of Møller and Plesset or Epstein and Nesbet) can be generalized to the multi-configurational case. Level shift parameters are introduced with the purpose of fine-tuning the partitioning. Variational conditions for optimizing level shift parameters in multi-configuration theory are investigated, both for N-particle levels and for quasiparticle (one-electron) energies.

Original language	English
Pages (from-to)	223-231
Number of pages	9
Journal	Annalen der Physik (Leipzig)
Volume	13
Issue number	4
DOIs	https://doi.org/10.1002/andp.200310074
Publication status	Published - Apr 1 2004

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Keywords

Multi-configurational reference states
Optimization
Partitioning
Perturbation theory

ASJC Scopus subject areas

Physics and Astronomy(all)

Cite this

Surján, P. R., Rolik, Z., Szabados, Á., & Köhalmi, D. (2004). Partitioning in multiconfiguration perturbation theory. Annalen der Physik (Leipzig), 13(4), 223-231. https://doi.org/10.1002/andp.200310074

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Access to Document

10.1002/andp.200310074