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 | |
| Publication status | Published - Apr 2004 |
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Keywords
- Multi-configurational reference states
- Optimization
- Partitioning
- Perturbation theory
ASJC Scopus subject areas
- Physics and Astronomy(all)
Cite this
Partitioning in multiconfiguration perturbation theory. / Surján, P.; Rolik, Z.; Szabados, A.; Köhalmi, D.
In: Annalen der Physik (Leipzig), Vol. 13, No. 4, 04.2004, p. 223-231.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Partitioning in multiconfiguration perturbation theory
AU - Surján, P.
AU - Rolik, Z.
AU - Szabados, A.
AU - Köhalmi, D.
PY - 2004/4
Y1 - 2004/4
N2 - 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.
AB - 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.
KW - Multi-configurational reference states
KW - Optimization
KW - Partitioning
KW - Perturbation theory
UR - http://www.scopus.com/inward/record.url?scp=2442703296&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=2442703296&partnerID=8YFLogxK
U2 - 10.1002/andp.200310074
DO - 10.1002/andp.200310074
M3 - Article
VL - 13
SP - 223
EP - 231
JO - Annalen der Physik
JF - Annalen der Physik
SN - 0003-3804
IS - 4
ER -