scholarly journals Comparison of the quadratic configuration interaction and coupled-cluster approaches to electron correlation including the effect of triple excitations

1990 ◽  
Vol 94 (14) ◽  
pp. 5463-5468 ◽  
Author(s):  
Timothy J. Lee ◽  
Alistair P. Rendell ◽  
Peter R. Taylor
Keyword(s):  
Configuration Interaction ◽  
Electron Correlation ◽  
Coupled Cluster

Excitonic Coupled-cluster Theory: Part I, General Formalism

2017 ◽  
Author(s):  
Yuhong Liu ◽  
Anthony Dutoi
Keyword(s):  
Electron Correlation ◽  
Degrees Of Freedom ◽  
Model Systems ◽  
Coupled Cluster ◽  
Effective Hamiltonian ◽  
Coupled Cluster Theory ◽  
Cluster Theory ◽  
Companion Article ◽  
High Level ◽  
Fragment Interaction

<div> <div>A shortcoming of presently available fragment-based methods is that electron correlation (if included) is described at the level of individual electrons, resulting in many redundant evaluations of the electronic relaxations associated with any given fluctuation. A generalized variant of coupled-cluster (CC) theory is described, wherein the degrees of freedom are fluctuations of fragments between internally correlated states. The effects of intra-fragment correlation on the inter-fragment interaction is pre-computed and permanently folded into the effective Hamiltonian. This article provides a high-level description of the CC variant, establishing some useful notation, and it demonstrates the advantage of the proposed paradigm numerically on model systems. A companion article shows that the electronic Hamiltonian of real systems may always be cast in the form demanded. This framework opens a promising path to build finely tunable systematically improvable methods to capture precise properties of systems interacting with a large number of other systems. </div> </div>

Excitonic Coupled-cluster Theory: Part I, General Formalism

2017 ◽  
Author(s):  
Yuhong Liu ◽  
Anthony Dutoi
Keyword(s):  
Electron Correlation ◽  
Degrees Of Freedom ◽  
Model Systems ◽  
Coupled Cluster ◽  
Effective Hamiltonian ◽  
Coupled Cluster Theory ◽  
Cluster Theory ◽  
Companion Article ◽  
High Level ◽  
Fragment Interaction

<div> <div>A shortcoming of presently available fragment-based methods is that electron correlation (if included) is described at the level of individual electrons, resulting in many redundant evaluations of the electronic relaxations associated with any given fluctuation. A generalized variant of coupled-cluster (CC) theory is described, wherein the degrees of freedom are fluctuations of fragments between internally correlated states. The effects of intra-fragment correlation on the inter-fragment interaction is pre-computed and permanently folded into the effective Hamiltonian. This article provides a high-level description of the CC variant, establishing some useful notation, and it demonstrates the advantage of the proposed paradigm numerically on model systems. A companion article shows that the electronic Hamiltonian of real systems may always be cast in the form demanded. This framework opens a promising path to build finely tunable systematically improvable methods to capture precise properties of systems interacting with a large number of other systems. </div> </div>

Coupled-pair theories and Davidson-type corrections for quasidegenerate states: The H4 model revisited

1988 ◽  
Vol 53 (9) ◽  
pp. 1919-1942 ◽  
Author(s):  
Josef Paldus ◽  
Paul E. S. Wormer ◽  
Marc Benard
Keyword(s):  
Electron Correlation ◽  
Model System ◽  
Coupled Cluster ◽  
Electron Model ◽  
Hydrogen Molecules ◽  
Double Zeta ◽  
Correlation Problem ◽  
Variational Approaches ◽  
Cluster Type ◽  
The Many

The performance of various variational and non-variational approaches to the many-electron correlation problem is examined for a simple four-electron model system consisting of two stretched hydrogen molecules in trapezoidal, rectangular and linear configurations, in which the degree of quasi-degeneracy can be continuously varied from a non-degenerate to an almost degenerate situation. In contrast to an earlier work (K. Jankowski and J. Paldus, Int. J. Quantum Chem. 18, 1243 (1980)) we employ a double-zeta plus polarization basis and examine both single reference and multireference configuration interaction and coupled-cluster-type approaches. The performance of various Davidson-type corrections is also investigated.

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