On the connectivity criteria in the open-shell coupled-cluster theory for general model spaces

Lindgren, Ingvar; Mukherjee, Debashis

doi:10.1016/0370-1573(87)90073-1

Cited by 486 publications

(249 citation statements)

References 53 publications

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“…The Fock-space Multi-reference Coupled Cluster (FSMRCC) theory for one electron attachment process used here has been described elsewhere [10,11,12,13]. We provide a brief review of this method.…”

Section: Introductionmentioning

confidence: 99%

Ab initiorelativistic many-body calculation of hyperfine splittings ofC113d+

et al. 2008

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This work presents accurate ab initio determination of the hyperfine splitting for the ground state and a few low-lying excited states of 113 Cd + ; important candidate for the frequency standard in the microwave region, using coupled-cluster theory (CC) in the relativistic framework. The hyperfine energy splittings, calculated first time in literature, are in good agreement with the recent experimental results. We have also carried out the lifetimes of the 5p 2 P 1/2 and 5p 2 P 3/2 states, which are in good agreement with the available experimental results. The role of different electron correlation effects in the determination of these quantities are discussed and their contributions are presente in the CC terms.

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Section: Introductionmentioning

confidence: 99%

Ab initiorelativistic many-body calculation of hyperfine splittings ofC113d+

et al. 2008

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“…Various schemes have been developed to avoid or reduce this effect. One is the so-called "intermediate Hamiltonian," developed by the Toulouse group, [17] another is the use of an incomplete model space, as developed by Mukherjee et al [5,9,16] Relativistic MBPT…”

Section: Historical Development Many-body Perturbation Theorymentioning

confidence: 99%

Development of many‐body perturbation theory: How to combine with quantum electrodynamics

Lindgren

2014

Int J of Quantum Chemistry

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In the first part, a review is made of the development of the many-body perturbation theory for the last half century. The development of methods for quantum electrodynamics (QED) calculations, which have occurred essentially in parallel, is also briefly reviewed. In the second part, an effort of unifying the two is discussed. The covariant-evolution-operator method, developed primarily for QED calculations by the Gothenburg group, can be combined with atomic/molecular many-body perturbation theory (MBPT) and for the first time making it possible to combine full QED with electron correlation of arbitrary order. The basic idea is to extend the standard procedure of MBPT to a time-or energy-dependent formalism, which makes it possible to include QED perturbations in a rigorous fashion. The procedure has been implemented and as a first test applied to helium like ions. The method can also be applied to dynamical processes.

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“…In the Fock-space coupled cluster 34,40,92,93 method a diagonalization of an effective Hamiltonian yields amplitudes and eigenvalues of the set of states that is related to a closedshell reference system (sector (0h, 0p)) by electron annihilation (h), creation (p), or both. [94][95][96][97][98] For CUO, the conventional approach would be to obtain the excitation energies that we are interested in by selecting the appropriate active space for a sector (1h, 1p) ("one hole, one particle") calculation of the Fock-space.…”

Section: Wave Function Theorymentioning

confidence: 99%

The electronic spectrum of CUONg4 (Ng = Ne, Ar, Kr, Xe): New insights in the interaction of the CUO molecule with noble gas matrices

Tecmer¹,

Lingen²,

Gomes

et al. 2012

The Journal of Chemical Physics

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The electronic spectrum of the CUO molecule was investigated with the IHFSCC-SD (intermediate Hamiltonian Fock-space coupled cluster with singles and doubles) method and with TD-DFT (timedependent density functional theory) employing the PBE and PBE0 exchange-correlation functionals. The importance of both spin-orbit coupling and correlation effects on the low-lying excitedstates of this molecule are analyzed and discussed. Noble gas matrix effects on the energy ordering and vibrational frequencies of the lowest electronic states of the CUO molecule were investigated with density functional theory (DFT) and TD-DFT in a supermolecular as well as a frozen density embedding (FDE) subsystem approach. This data is used to test the suitability of the FDE approach to model the influence of different matrices on the vertical electronic transitions of this molecule. The most suitable potential was chosen to perform relativistic wave function theory in density functional theory calculations to study the vertical electronic spectra of the CUO and CUONg 4 with the IHFSCC-SD method.

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On the connectivity criteria in the open-shell coupled-cluster theory for general model spaces

Cited by 486 publications

References 53 publications

Ab initiorelativistic many-body calculation of hyperfine splittings ofC113d+

Ab initiorelativistic many-body calculation of hyperfine splittings ofC113d+

Development of many‐body perturbation theory: How to combine with quantum electrodynamics

The electronic spectrum of CUONg4 (Ng = Ne, Ar, Kr, Xe): New insights in the interaction of the CUO molecule with noble gas matrices

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