Slater exchange functions

Three density functional theories (DFT), namely LDA, BLYP, and B3LYP, are included in this section. The simplest is the local spin density functional LDA (in the SVWN implementation), which uses the Slater exchange functional [59] and the Vosko, Wilk and Nusair [60] correlation functional. The BLYP functional uses the Becke 1988 exchange... 

LSDA Local spin density approximation (= Slater exchange functional and... 

Local exchange and correlation functionals involve only the values of the electron spin densities. Slater and Xa are well-known local exchange functionals, and the local spin density treatment of Vosko, Wilk and Nusair (VWN) is a widely-used local correlation functional. 

Inserting equation (6-14) into equation (6-12) retrieves the p4/3 dependence of the exchange energy indicated in equation (3-5). This exchange functional is frequently called Slater exchange and is abbreviated by S. No such explicit expression is known for the correlation part, ec. However, highly accurate numerical quantum Monte-Carlo simulations of the homogeneous electron gas are available from the work of Ceperly and Alder, 1980. 

Density functional theory, 21, 31, 245-246 B3LYP functional, 246 Hartree-Fock-Slater exchange, 246 Kohn-Sham equations, 245 local density approximation, 246 nonlocal corrections, 246 Density matrix, 232 Determinantal wave function, 23 Dewar benzene, 290 from acetylene + cyclobutadiene, 290 interaction diagram, 297 rearrangement to benzene, 290, 296-297 DFT, see Density functional theory... 

The non-relativistic DV-Xa calculation [21] was performed with the Slater exchange parameter, a = 0.7, for all atoms and with 50,000 DV sampling points, which provided a precision of less than 0.1 eV for valence electron energy eigenvalues. We employed the basis functions of the central nickel atom ls-4p orbitals, while those of the nitrogen and carbon atoms were used ls-2p orbitals. The calculations were carried out self-consistently until the difference in the orbital populations between the initial and final states of the iteration was less... 

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