Exploring the Accuracy Limits of Local Pair Natural Orbital Coupled-Cluster Theory

2015 ◽  
Vol 11 (4) ◽  
pp. 1525-1539 ◽  
Author(s):  
Dimitrios G. Liakos ◽  
Manuel Sparta ◽  
Manoj K. Kesharwani ◽  
Jan M. L. Martin ◽  
Frank Neese
Keyword(s):  
Coupled Cluster ◽  
Natural Orbital ◽  
Coupled Cluster Theory ◽  
Cluster Theory ◽  
Local Pair

scholarly journals 57Fe Mössbauer parameters from domain based local pair-natural orbital coupled-cluster theory

2020 ◽  
Vol 153 (20) ◽  
pp. 204101
Author(s):  
Dipayan Datta ◽  
Masaaki Saitow ◽  
Barbara Sandhöfer ◽  
Frank Neese
Keyword(s):  
Coupled Cluster ◽  
Natural Orbital ◽  
Coupled Cluster Theory ◽  
Cluster Theory ◽  
57Fe Mössbauer ◽  
Local Pair ◽  
Mössbauer Parameters

scholarly journals Toward Accurate QM/MM Reaction Barriers with Large QM Regions Using Domain Based Pair Natural Orbital Coupled Cluster Theory

2018 ◽  
Vol 14 (7) ◽  
pp. 3524-3531 ◽  
Author(s):  
Giovanni Bistoni ◽  
Iakov Polyak ◽  
Manuel Sparta ◽  
Walter Thiel ◽  
Frank Neese
Keyword(s):  
Coupled Cluster ◽  
Natural Orbital ◽  
Coupled Cluster Theory ◽  
Cluster Theory ◽  
Reaction Barriers

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>

Sign in / Sign up

Export Citation Format

Share Document