scholarly journals Global Natural Orbital Functional: Towards the Complete Description of the Electron Correlation

2021 ◽  
Vol 127 (23) ◽  
Author(s):  
Mario Piris
Keyword(s):  
Electron Correlation ◽  
Natural Orbital

scholarly journals Pair natural orbital and canonical coupled cluster reaction enthalpies involving light to heavy alkali and alkaline earth metals: the importance of sub-valence correlation

2017 ◽  
Vol 19 (14) ◽  
pp. 9374-9391 ◽  
Author(s):  
Yury Minenkov ◽  
Giovanni Bistoni ◽  
Christoph Riplinger ◽  
Alexander A. Auer ◽  
Frank Neese ◽  
...  
Keyword(s):  
Electron Correlation ◽  
Alkaline Earth ◽  
Valence Electron ◽  
Alkaline Earth Metals ◽  
Coupled Cluster ◽  
Correlation Effects ◽  
Critical Importance ◽  
Natural Orbital ◽  
Cluster Reaction ◽  
Electron Correlation Effects

The sub-valence electron correlation effects are of critical importance for accurate energetics of alkali and alkaline-earth complexes from (DLPNO-)CCSD(T) calculations.

To What Extent are Inelastically Scattered Electrons Useful in the Stem?

1973 ◽  
Vol 31 ◽  
pp. 286-287 ◽  
Author(s):  
H. Rose
Keyword(s):  
Electron Microscope ◽  
High Resolution ◽  
Electron Correlation ◽  
Quantum Noise ◽  
Collection Efficiency ◽  
Scanning Transmission Electron Microscope ◽  
Electron Cloud ◽  
Scanning Time ◽  
Transmission Electron ◽  
Scanning Transmission

The scanning transmission electron microscope offers the possibility of utilizing inelastically scattered electrons. Use of these electrons in addition to the elastically scattered electrons should reduce the scanning time (dose) Which is necessary to keep the quantum noise below a certain level. Hence it should lower the radiation damage. For high resolution, Where the collection efficiency of elastically scattered electrons is small, the use of Inelastically scattered electrons should become more and more favorable because they can all be detected by means of a spectrometer. Unfortunately, the Inelastic scattering Is a non-localized interaction due to the electron-electron correlation, occurring predominantly at the circumference of the atomic electron cloud.

ELECTRON CORRELATION IN METALS EVIDENCED BY COMPTON SCATTERING

1987 ◽  
Vol 48 (C9) ◽  
pp. C9-851-C9-854 ◽  
Author(s):  
A. ISSOLAH ◽  
j. CHOMILIER ◽  
Y. GARREAU ◽  
G. LOUPIAS
Keyword(s):  
Compton Scattering ◽  
Electron Correlation

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>

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