scholarly journals Atomic Partitioning of the MPn ( n = 2, 3, 4) Dynamic Electron Correlation Energy by the Interacting Quantum Atoms Method: A Fast and Accurate Electrostatic Potential Integral Approach

2019 ◽  
Vol 40 (32) ◽  
pp. 2793-2800 ◽  
Author(s):  
Mark A. Vincent ◽  
Arnaldo F. Silva ◽  
Paul L. A. Popelier
Keyword(s):  
Electrostatic Potential ◽  
Electron Correlation ◽  
Correlation Energy ◽  
Integral Approach ◽  
Electron Correlation Energy ◽  
Interacting Quantum Atoms

Atomic Partitioning of the MPn (N=2,3,4) Dynamic Electron Correlation Energy by the Interacting Quantum Atoms (IQA) Method: A Fast and Accurate Electrostatic Potential Integral Approach

2019 ◽  
Author(s):  
Mark A. Vincent ◽  
arnaldo silva ◽  
Paul Popelier
Keyword(s):  
Force Field ◽  
Electrostatic Potential ◽  
Electron Correlation ◽  
Correlation Energy ◽  
Integral Approach ◽  
Electron Correlation Energy ◽  
Order Of Magnitude ◽  
Interacting Quantum Atoms ◽  
Moller Plesset

The calculation of Moller-Plesset electron correlation energy of a topological atom interacting with its environment is now sped up by about an order of magnitude. Secondly, the proposed algorithm generates much more accurate energies for modest quadrature grids. Thus it becomes now possible to provide the training of the force field FFLUX with electron correlation energies.

Atomic Partitioning of the MPn (N=2,3,4) Dynamic Electron Correlation Energy by the Interacting Quantum Atoms (IQA) Method: A Fast and Accurate Electrostatic Potential Integral Approach

2019 ◽  
Author(s):  
Mark A. Vincent ◽  
arnaldo silva ◽  
Paul Popelier
Keyword(s):  
Force Field ◽  
Electrostatic Potential ◽  
Electron Correlation ◽  
Correlation Energy ◽  
Integral Approach ◽  
Electron Correlation Energy ◽  
Order Of Magnitude ◽  
Interacting Quantum Atoms ◽  
Moller Plesset

The calculation of Moller-Plesset electron correlation energy of a topological atom interacting with its environment is now sped up by about an order of magnitude. Secondly, the proposed algorithm generates much more accurate energies for modest quadrature grids. Thus it becomes now possible to provide the training of the force field FFLUX with electron correlation energies.

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