Abstract
For the calculation of the electron correlation energy, usual Koopmans one-electron energies (used in Møller-Plesset partitioning) are replaced by energy-optimized ones to form the denominators of the many-body perturbation theory. Changing these quasiparticle energies can be interpreted as applying special level shifts to the zero-order Hamiltonian, thus it is related to the problem of partitioning in the perturbation theory. The energy functional chosen to be optimized with respect to the quasiparticle energies is the Rayleigh quotient evaluated with the first-order wavefunction Ansatz, expanded up to the third order. The resulting level shifts preserve size extensivity of the many-body perturbation theory.
| Original language | English |
|---|---|
| Pages (from-to) | 331-339 |
| Number of pages | 9 |
| Journal | Collection of Czechoslovak Chemical Communications |
| Volume | 68 |
| Issue number | 2 |
| DOIs | |
| Publication status | Published - febr. 1 2003 |
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ASJC Scopus subject areas
- Chemistry(all)
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Optimized quasiparticle energies in many-body perturbation theory. / Surján, P.; Köhalmi, Dóra; Szabados, A.
In: Collection of Czechoslovak Chemical Communications, Vol. 68, No. 2, 01.02.2003, p. 331-339.Research output: Article
}
TY - JOUR
T1 - Optimized quasiparticle energies in many-body perturbation theory
AU - Surján, P.
AU - Köhalmi, Dóra
AU - Szabados, A.
PY - 2003/2/1
Y1 - 2003/2/1
N2 - For the calculation of the electron correlation energy, usual Koopmans one-electron energies (used in Møller-Plesset partitioning) are replaced by energy-optimized ones to form the denominators of the many-body perturbation theory. Changing these quasiparticle energies can be interpreted as applying special level shifts to the zero-order Hamiltonian, thus it is related to the problem of partitioning in the perturbation theory. The energy functional chosen to be optimized with respect to the quasiparticle energies is the Rayleigh quotient evaluated with the first-order wavefunction Ansatz, expanded up to the third order. The resulting level shifts preserve size extensivity of the many-body perturbation theory.
AB - For the calculation of the electron correlation energy, usual Koopmans one-electron energies (used in Møller-Plesset partitioning) are replaced by energy-optimized ones to form the denominators of the many-body perturbation theory. Changing these quasiparticle energies can be interpreted as applying special level shifts to the zero-order Hamiltonian, thus it is related to the problem of partitioning in the perturbation theory. The energy functional chosen to be optimized with respect to the quasiparticle energies is the Rayleigh quotient evaluated with the first-order wavefunction Ansatz, expanded up to the third order. The resulting level shifts preserve size extensivity of the many-body perturbation theory.
KW - Configuration interaction
KW - Correlation energy
KW - Effective one-electron energies
KW - Hamiltonian
KW - Level shifts
KW - Many-body perturbation theory (MBPT)
KW - Optimized partitioning
KW - Quantum chemistry
KW - Quasiparticle energies
UR - http://www.scopus.com/inward/record.url?scp=0037309499&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=0037309499&partnerID=8YFLogxK
U2 - 10.1135/cccc20030331
DO - 10.1135/cccc20030331
M3 - Article
VL - 68
SP - 331
EP - 339
JO - ChemPlusChem
JF - ChemPlusChem
SN - 2192-6506
IS - 2
ER -