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C. Froese Fischer and D. Ellis
C. Froese Fischer and D. Ellis

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... the one-electron density function FeM(r), which contains a good deal of the information conveyed by the original wave function. According to the formal theory, one-electron FeM(r) and two-electron FeM(r,r′) density functions collect all of the elements necessary for a full exploitation of the QM bas ...
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Quantum Wavepacket Dynamics in Molecular and Trapped Ion Systems  Dong Wang
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Quantum Mediated Effective Interactions for Spatially Complex

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... self-interaction energy, respectively. HF theory, while immensely more useful than TFD, is still not accurate enough for energy predictions in chemistry. Bond energies are significantly underestimated. Some molecules, F2 , for example, are not even bound at the HartreeFock level. Thus post-HF method ...
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... energies below the Coulomb barrier as compared with the predictions of a simple potential model.12)–18) Heavy-ion subbarrier fusion reactions thus make good examples of environment-assisted tunneling phenomena. Theoretically, the standard way to address the effects of the couplings between the relati ...
1 2 3 4 5 ... 68 >

Coupled cluster

Coupled cluster (CC) is a numerical technique used for describing many-body systems. Its most common use is as one of several post-Hartree–Fock ab initio quantum chemistry methods in the field of computational chemistry. It essentially takes the basic Hartree–Fock molecular orbital method and constructs multi-electron wavefunctions using the exponential cluster operator to account for electron correlation. Some of the most accurate calculations for small to medium-sized molecules use this method.The method was initially developed by Fritz Coester and Hermann Kümmel in the 1950s for studying nuclear physics phenomena, but became more frequently used when in 1966 Jiři Čížek (and later together with Josef Paldus) reformulated the method for electron correlation in atoms and molecules. It is now one of the most prevalent methods in quantum chemistry that includes electronic correlation.CC theory is simply the perturbative variant of the Many Electron Theory (MET) of Oktay Sinanoğlu, which is the exact (and variational) solution of the many electron problem, so it was also called ""Coupled Pair MET (CPMET)"". J. Čížek used the correlation function of MET and used Goldstone type perturbation theory to get the energy expression while original MET was completely variational. Čížek first developed the Linear-CPMET and then generalized it to full CPMET in the same paper in 1966. He then also performed an application of it on benzene molecule with O. Sinanoğlu in the same year. Because MET is somewhat difficult to perform computationally, CC is simpler and thus, in today's computational chemistry, CC is the best variant of MET and gives highly accurate results in comparison to experiments.
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