Many-Body Perturbation Theory and Coupled Cluster Theory for Electron Correlation in Molecules

1981 ◽  
Vol 32 (1) ◽  
pp. 359-401 ◽  
Author(s):  
R J Bartlett
2006 ◽  
Vol 05 (04) ◽  
pp. 945-956
Author(s):  
GEETHA GOPAKUMAR ◽  
CHIRANJIB SUR ◽  
BHANU PRATAP DAS ◽  
RAJAT K. CHAUDHURI ◽  
DEBASHIS MUKHERJEE ◽  
...  

The connections between the Random Phase Approximation (RPA) and Many-Body Perturbation Theory (MBPT) and its all order generalization, the Coupled-Cluster Theory (CCT), have been explored. Explicit expressions have been derived for the electric dipole amplitudes for allowed and forbidden transitions induced by the parity non-conserving neutral weak interaction. The Goldstone diagrams associated with the RPA terms in both cases are shown to arise in MBPT and CCT, and the numerical verification of this relationship is made for the allowed electric dipole transitions.


1995 ◽  
Vol 60 (9) ◽  
pp. 1419-1428 ◽  
Author(s):  
Petr Čársky ◽  
Vojtěch Hrouda ◽  
Vladimír Sychrovský ◽  
Ivan Hubač ◽  
Peter Babinec ◽  
...  

Brillouin-Wigner perturbation theory is revisited using the Lippmann-Schwinger equation and applied to the H2O molecule. The results obtained are examined from the view-point of the development of practical computational methods.


Author(s):  
Yuhong Liu ◽  
Anthony Dutoi

<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>


2017 ◽  
Author(s):  
Yuhong Liu ◽  
Anthony Dutoi

<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>


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