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 language | English |
|---|---|
| Pages (from-to) | 2554-2563 |
| Number of pages | 10 |
| Journal | International Journal of Quantum Chemistry |
| Volume | 109 |
| Issue number | 11 |
| DOIs | |
| Publication status | Published - 2009 |
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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
Multipartitioning møller-plesset perturbation theory : Size-extensivity at third order and symmetry conservation. / Rolik, Z.; Szabados, A.
In: International Journal of Quantum Chemistry, Vol. 109, No. 11, 2009, p. 2554-2563.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Multipartitioning møller-plesset perturbation theory
T2 - Size-extensivity at third order and symmetry conservation
AU - Rolik, Z.
AU - Szabados, A.
PY - 2009
Y1 - 2009
N2 - 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.
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.
KW - Extensivity
KW - Multipartitioning
KW - Perturbation theory
KW - Symmetry
UR - http://www.scopus.com/inward/record.url?scp=67649845973&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=67649845973&partnerID=8YFLogxK
U2 - 10.1002/qua.22059
DO - 10.1002/qua.22059
M3 - Article
AN - SCOPUS:67649845973
VL - 109
SP - 2554
EP - 2563
JO - International Journal of Quantum Chemistry
JF - International Journal of Quantum Chemistry
SN - 0020-7608
IS - 11
ER -