Comparison of atomic Compton profiles obtained from four model local density functionals

Abstract

Non-relativistic Compton profiles (in the impulse approximation) have been calculated for the He, Li, Be, B and Ne atoms from the numerical wavefunctions generated by four local density models for exchange correlation. Two of the models were simple rho 1/3 schemes ( rho is the electron charge density): X alpha /1 and X alpha /2. The other two, due to Hedin and Lundqvist (1971) and to Ng (1974), contain rho -dependent terms beyond the X alpha approximation which are intended to represent correlation corrections in approximate fashion. Except for X alpha /1 with alpha =2/3, the models all yield the Compton profile peak within 2% of one another.