AB-INITIO COUPLED CLUSTER THEORY FOR OPEN QUANTUM SYSTEMS

2008 ◽  
Author(s):  
G. HAGEN ◽  
D. J. DEAN ◽  
T. PAPENBROCK ◽  
M. HJORTH-JENSEN
Keyword(s):  
Ab Initio ◽  
Open Quantum Systems ◽  
Quantum Systems ◽  
Coupled Cluster ◽  
Coupled Cluster Theory ◽  
Cluster Theory ◽  
Open Quantum

scholarly journals Complex coupled-cluster approach to an ab-initio description of open quantum systems

2007 ◽  
Vol 656 (4-5) ◽  
pp. 169-173 ◽  
Author(s):  
G. Hagen ◽  
D.J. Dean ◽  
M. Hjorth-Jensen ◽  
T. Papenbrock
Keyword(s):  
Ab Initio ◽  
Open Quantum Systems ◽  
Quantum Systems ◽  
Coupled Cluster ◽  
Cluster Approach ◽  
Open Quantum

scholarly journals Hydrogen-bond structure dynamics in bulk water: insights from ab initio simulations with coupled cluster theory

2018 ◽  
Vol 9 (8) ◽  
pp. 2065-2073 ◽  
Author(s):  
Jinfeng Liu ◽  
Xiao He ◽  
John Z. H. Zhang ◽  
Lian-Wen Qi
Keyword(s):  
Hydrogen Bond ◽  
Ab Initio ◽  
Liquid Water ◽  
Bulk Water ◽  
Coupled Cluster ◽  
Coupled Cluster Theory ◽  
Cluster Theory ◽  
Ab Initio Simulations ◽  
Structure Dynamics ◽  
Dynamical Properties

AIMD simulations using the fragment-based coupled cluster theory accurately reveal the structural and dynamical properties of liquid water.

Relaxation of interacting open quantum systems

2018 ◽  
Vol 189 (05) ◽  
Author(s):  
Vladislav Yu. Shishkov ◽  
Evgenii S. Andrianov ◽  
Aleksandr A. Pukhov ◽  
Aleksei P. Vinogradov ◽  
A.A. Lisyansky
Keyword(s):  
Open Quantum Systems ◽  
Quantum Systems ◽  
Open Quantum

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>

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