On Exchangecorrelation Energy in DFT Scenarios
Abstract
Motivated by the considerable importance of material properties in modern condensed matter physics research, and using techniques of the N_{e}electron systems in terms of the electron density n_{σe}(r) needed to obtain the groundstate energy E_{e0} in Density Functional theory scenarios, we approach the exchangecorrelation energy E_{xc}[n_{σe}(r)] by considering the interelectronic position corrections Δ$r_{x}^{{ \uparrow \uparrow , \uparrow \downarrow }}$ = λ_{x}δr^{↑↑}  δr^{↑↓} and Δ$r_{c}^{{{{e}_{i}}{{e}_{{j \ne i}}}}}$ = λ_{c}r  r'${{}^{{  {{{({{N}_{e}}  1)}}^{{  1}}}}}}$ corresponding to the spin and the Coulomb correlation effects, respectively, through the electronelectron potential energy. Exploiting such corrections, we get approximate expressions for the exchange E_{x}[n_{σe}] and the correlation E_{c}[n_{σe}] functional energies which could be interpreted in terms of magnetic and electric dipole potential energies associated with the charge density n_{σe}(r) described by inversesquare potential behaviors. Based on these arguments, we expect that such obtained exchangecorrelation functional energy could be considered in the Local Density Approximation functional as an extension to frame such interelectronic effects.
 Publication:

Soviet Journal of Experimental and Theoretical Physics Letters
 Pub Date:
 July 2024
 DOI:
 10.1134/S0021364024602173
 arXiv:
 arXiv:2407.09668
 Bibcode:
 2024JETPL.tmp...63B
 Keywords:

 Condensed Matter  Materials Science
 EPrint:
 11 Pages, 0 Figures, 0 Tables, Handconducted work, Authors in alphabetical order