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A Simple Local Correlation Energy Functional for Spherically Confined Atoms from ab Initio Correlation Energy Density
Author(s) -
Vyboishchikov Sergei F.
Publication year - 2017
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.201700774
Subject(s) - electronic correlation , ab initio , atom (system on chip) , density functional theory , wave function , correlation , local density approximation , simple (philosophy) , radius , physics , correlation function (quantum field theory) , energy (signal processing) , atomic physics , molecular physics , orbital free density functional theory , quantum mechanics , electron , mathematics , geometry , philosophy , computer security , epistemology , computer science , dielectric , embedded system
We propose a simple method of calculating the electron correlation energy density e c ( r ) and the correlation potential V c ( r ) from second‐order Møller–Plesset amplitudes and its generalization for the case of a configuration interaction wavefunction, based on Nesbet's theorem. The correlation energy density obtained by this method for free and spherically confined Be and He atoms was employed to fit a local analytical density functional based on Wigner's functional. The functional is capable of producing a strong increase in the correlation energy with decreasing confined radius for the Be atom.