Local exchange functional relativistic corrections

All-electron DFT calculations were performed using the DMOL [24] code. These incorporated scalar relativistic corrections and employed the non-local exchange and correlation functional Perdew-Wang91 [25] denoted GGA in the rest of the paper, which is generally found to be superior to the local density approximation (EDA)... 

Most frequently, however, a purely density-dependent version of RDFT is used. In this context we have examined the role of relativistic corrections to the exchange-correlation (xc) energy functional. In view of the limited accuracy of the relativistic local density approximation (RLDA) (Das etal. 1980 Engel etal. 1995a Ramana et... 

In the present set of calculations we have used the functional proposed by Becke (7), which adopts a non-local correction to the HFS exchange, and treats correlation between electrons of different spins at the local density functional level. All calculations presented here were based on the LCAO-HFS program system due to Baerends et al, (2) or its relativistic extension due to Snijders et al.(3), with minor modifications to allow for Becke s non-local exchange correction as well as the correlation between electrons of different spins in the formulation by Stoll et al, (4) based on Vosko s parametrization (5) from homogeneous electron gas data. Bond energies were evaluated by the Generalized Transition State method (6), or its relativistic extensions (7). 

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