Coulson–Fischer theory Generalized valence bond Modern valence bond theory
Molecular orbital theory
Hartree–Fock method Semi-empirical quantum chemistry methods Møller–Plesset perturbation theory Configuration interaction Coupled cluster Multi-configurational self-consistent field Quantum chemistry composite methods Quantum Monte Carlo
Density functional theory
Time-dependent density functional theory Thomas–Fermi model Orbital-free density functional theory Linearized augmented-plane-wave method Projector augmented wave method
Electronic band structure
Nearly free electron model Tight binding Muffin-tin approximation k·p perturbation theory Empty lattice approximation GW approximation Korringa–Kohn–Rostoker method
v
t
e
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, but it is also used in nuclear physics. Coupled cluster 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.[1][2][3]
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 Jiří 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 work in 1966. He then also performed an application of it on the benzene molecule with 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.[4][5][6]
^Kümmel, H. G. (2002). "A biography of the coupled cluster method". In Bishop, R. F.; Brandes, T.; Gernoth, K. A.; Walet, N. R.; Xian, Y. (eds.). Recent progress in many-body theories Proceedings of the 11th international conference. Singapore: World Scientific Publishing. pp. 334–348. ISBN 978-981-02-4888-8.
^Cramer, Christopher J. (2002). Essentials of Computational Chemistry. Chichester: John Wiley & Sons, Ltd. pp. 191–232. ISBN 0-471-48552-7.
^Shavitt, Isaiah; Bartlett, Rodney J. (2009). Many-Body Methods in Chemistry and Physics: MBPT and Coupled-Cluster Theory. Cambridge University Press. ISBN 978-0-521-81832-2.
^Čížek, Jiří (1966). "On the Correlation Problem in Atomic and Molecular Systems. Calculation of Wavefunction Components in Ursell-Type Expansion Using Quantum-Field Theoretical Methods". The Journal of Chemical Physics. 45 (11): 4256–4266. Bibcode:1966JChPh..45.4256C. doi:10.1063/1.1727484.
^Sinanoğlu, O.; Brueckner, K. (1971). Three approaches to electron correlation in atoms. Yale Univ. Press. ISBN 0-300-01147-4. See also references therein.
^Si̇nanoğlu, Oktay (1962). "Many-Electron Theory of Atoms and Molecules. I. Shells, Electron Pairs vs Many-Electron Correlations". The Journal of Chemical Physics. 36 (3): 706–717. Bibcode:1962JChPh..36..706S. doi:10.1063/1.1732596.
Coupledcluster (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...
strongly coupled correlated systems have shown promise of the method. A useful spin-off of the method is the combined use of time-dependent coupledcluster method...
coupledclustering product was Datapoint Corporation's "Attached Resource Computer" (ARC) system, developed in 1977, and using ARCnet as the cluster interface...
scales as N6. To fourth order (MP4) MP scales as N7. Another method, coupledcluster with singles and doubles (CCSD), scales as N6 and extensions, CCSD(T)...
theory, Hartree-Fock calculations, quantum Monte Carlo methods, and coupledcluster methods. Understanding electronic structure and molecular dynamics...
A Cluster diagram or clustering diagram is a general type of diagram, which represents some kind of cluster. A cluster in general is a group or bunch of...
very important distinctions to be made between them. Hartree–Fock, coupledcluster, many-body perturbation theory (to any order), and full configuration...
in a metal. Chemistry portal Cis effect Configuration interaction Coupledcluster Frontier molecular orbital theory Ligand field theory (MO theory for...
Beowulf cluster is an example of a loosely coupled system. Tightly coupled systems perform better and are physically smaller than loosely coupled systems...
value as well as extended coupled-cluster functions and development of the response properties to multi-reference coupledcluster (MRCC) theory. He has developed...
for molecular systems and atomic nuclei, including methods based on coupledcluster theory, mathematical methods of chemistry and physics, and theory of...
Method of undetermined coefficients Bayesian inference Bethe ansatz Coupledcluster, a technique for solving the many-body problem that is based on an...
should be in the bond region. Valence bond theory views bonds as weakly coupled orbitals (small overlap). Valence bond theory is typically easier to employ...
interaction, finite-order Møller–Plesset perturbation theory, and coupledcluster theory.[citation needed] Although fewer N-electron functions are required...
correlation energy partitioning has also been shown to be possible with coupledcluster methods. multi-configurational self-consistent field (MCSCF) There...
conjugate, an operation on complex numbers, commonly abbreviated as c. c. Coupledcluster, a numerical technique in computational chemistry Cubic centimetre...
A cluster munition is a form of air-dropped or ground-launched explosive weapon that releases or ejects smaller submunitions. Commonly, this is a cluster...
Council, former name of GS1 US Unique Country Code Unitary CoupledCluster, a kind of coupledcluster in computational chemistry Unlock CPU Core, a technology...
traditional wavefunction-based methods like configuration interaction or coupledcluster theory). In the current DFT approach it is not possible to estimate...
qualitatively wrong and so are the CI wave functions and energies. Coupledcluster Electron correlation Multireference configuration interaction (MRCI)...
Reconnaissance and Command Center, see for example PPRU-1 Multi-Reference CoupledCluster Multi-Role Combatant Craft, see Wet sub Mumbai Regional Congress Committee...
quantum chemistry programs. A related but more accurate method is the coupledcluster method. A shell-crossing (sc) occurs in perturbation theory when matter...
to relax to equilibrium. Excited states are often calculated using coupledcluster, Møller–Plesset perturbation theory, multi-configurational self-consistent...
Global Information