For typical atoms and molecules, the Becke 1988 exchange functional improves exchange energies and commonly improves molecular energetics relative to exchange-only local density approximation, because it accounts for density gradients and corrects important nonuniformity errors. This is a general trend, not a theorem for every observable or system.
A comparison of total molecular predictions also depends on the correlation functional, basis, spin treatment and geometry. B88 is an exchange approximation, not by itself a complete specification of an exchange-correlation calculation.
is a dimensionless reduced density gradient. It measures inhomogeneity relative to the local density scale, vanishes for a uniform gas, and allows a generalized gradient approximation correction to distinguish rapidly varying density from slowly varying density with the same local value.
The parameter controls the correction strength in the Becke 1988 exchange functional; it was fitted to atomic exchange energies. The large-gradient denominator simultaneously produces the intended asymptotic behavior, so its role is more constrained than an arbitrary multiplicative adjustment.[ref]
Density-functional exchange-energy approximation with correct asymptotic behavior by Axel D. Becke. Reduced-gradient form, fitted parameter and asymptotic construction