scholarly journals Communication: Resolving the three-body contribution to the lattice energy of crystalline benzene: Benchmark results from coupled-cluster theory

2014 ◽  
Vol 140 (12) ◽  
pp. 121104 ◽  
Author(s):  
Matthew R. Kennedy ◽  
Ashley Ringer McDonald ◽  
A. Eugene DePrince ◽  
Michael S. Marshall ◽  
Rafal Podeszwa ◽  
...  
Keyword(s):  
Lattice Energy ◽  
Coupled Cluster ◽  
Coupled Cluster Theory ◽  
Cluster Theory ◽  
Crystalline Benzene ◽  
Three Body

scholarly journals Extension of coupled-cluster theory with a noniterative treatment of connected triply excited clusters to three-body Hamiltonians

2013 ◽  
Vol 88 (5) ◽  
Author(s):  
Sven Binder ◽  
Piotr Piecuch ◽  
Angelo Calci ◽  
Joachim Langhammer ◽  
Petr Navrátil ◽  
...  
Keyword(s):  
Coupled Cluster ◽  
Coupled Cluster Theory ◽  
Cluster Theory ◽  
Three Body

scholarly journals Coupled-cluster theory for three-body Hamiltonians

2007 ◽  
Vol 76 (3) ◽  
Author(s):  
G. Hagen ◽  
T. Papenbrock ◽  
D. J. Dean ◽  
A. Schwenk ◽  
A. Nogga ◽  
...  
Keyword(s):  
Coupled Cluster ◽  
Coupled Cluster Theory ◽  
Cluster Theory ◽  
Three Body

COUPLED-CLUSTER THEORY FOR NUCLEI

2006 ◽  
Vol 20 (30n31) ◽  
pp. 5338-5345 ◽  
Author(s):  
T. PAPENBROCK ◽  
D. J. DEAN ◽  
J. R. GOUR ◽  
G. HAGEN ◽  
M. HJORTH-JENSEN ◽  
...  
Keyword(s):  
Nuclear Structure ◽  
Excited States ◽  
Low Energy ◽  
Structure Theory ◽  
Coupled Cluster ◽  
Coupled Cluster Theory ◽  
Cluster Theory ◽  
Body Forces ◽  
Recent Developments ◽  
Three Body

This presentation focuses on some of the recent developments in low-energy nuclear structure theory, with emphasis on applications of coupled-cluster theory. We report on results for ground and excited states in 4 He and 16 O , and about extensions of coupled-cluster theory to treat three-body forces.

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>

scholarly journals Orbital optimized unitary coupled cluster theory for quantum computer

2020 ◽  
Vol 2 (3) ◽  
Author(s):  
Wataru Mizukami ◽  
Kosuke Mitarai ◽  
Yuya O. Nakagawa ◽  
Takahiro Yamamoto ◽  
Tennin Yan ◽  
...  
Keyword(s):  
Quantum Computer ◽  
Coupled Cluster ◽  
Coupled Cluster Theory ◽  
Cluster Theory

scholarly journals Focal-point approach with pair-specific cusp correction for coupled-cluster theory

2021 ◽  
Vol 154 (23) ◽  
pp. 234103
Author(s):  
Andreas Irmler ◽  
Alejandro Gallo ◽  
Andreas Grüneis
Keyword(s):  
Focal Point ◽  
Coupled Cluster ◽  
Coupled Cluster Theory ◽  
Cluster Theory
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